diff --git a/applications/solvers/combustion/fireFoam/Make/options b/applications/solvers/combustion/fireFoam/Make/options index b49c426e87..869c315f4c 100644 --- a/applications/solvers/combustion/fireFoam/Make/options +++ b/applications/solvers/combustion/fireFoam/Make/options @@ -13,10 +13,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/chemistryModel/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/solidChemistryModel/lnInclude \ -I$(LIB_SRC)/combustionModels/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -38,9 +35,6 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/compressible/rhoSimpleFoam/createFields.H b/applications/solvers/compressible/rhoSimpleFoam/createFields.H index 176a61a0c1..60b7d183ee 100644 --- a/applications/solvers/compressible/rhoSimpleFoam/createFields.H +++ b/applications/solvers/compressible/rhoSimpleFoam/createFields.H @@ -1,9 +1,10 @@ Info<< "Reading thermophysical properties\n" << endl; autoPtr pThermo +autoPtr pThermo ( - rhoThermo::New(mesh) + fluidThermo::New(mesh) ); -rhoThermo& thermo = pThermo(); +fluidThermo& thermo = pThermo(); thermo.validate(args.executable(), "h", "e"); volScalarField rho @@ -37,6 +38,7 @@ volVectorField U #include "compressibleCreatePhi.H" +pressureControl pressureControl(p, rho, simple.dict()); label pRefCell = 0; scalar pRefValue = 0.0; diff --git a/applications/solvers/compressible/rhoSimpleFoam/pEqn.H b/applications/solvers/compressible/rhoSimpleFoam/pEqn.H index 291c220b95..f65724a908 100644 --- a/applications/solvers/compressible/rhoSimpleFoam/pEqn.H +++ b/applications/solvers/compressible/rhoSimpleFoam/pEqn.H @@ -10,20 +10,23 @@ if (simple.transonic()) { + surfaceScalarField phiHbyA("phiHbyA", fvc::flux(rho*HbyA)); + surfaceScalarField rhof(fvc::interpolate(rho)); + MRF.makeRelative(rhof, phiHbyA); + surfaceScalarField phid ( "phid", - fvc::interpolate(psi) - *fvc::flux(HbyA) + (fvc::interpolate(psi)/rhof)*phiHbyA ); - - MRF.makeRelative(fvc::interpolate(psi), phid); + phiHbyA -= fvc::interpolate(p)*phid; while (simple.correctNonOrthogonal()) { fvScalarMatrix pEqn ( - fvm::div(phid, p) + fvc::div(phiHbyA) + + fvm::div(phid, p) - fvm::laplacian(rhorAUf, p) == fvOptions(psi, p, rho.name()) @@ -32,13 +35,17 @@ // Relax the pressure equation to ensure diagonal-dominance pEqn.relax(); - pEqn.setReference(pRefCell, pRefValue); + pEqn.setReference + ( + pressureControl.refCell(), + pressureControl.refValue() + ); pEqn.solve(); if (simple.finalNonOrthogonalIter()) { - phi == pEqn.flux(); + phi = phiHbyA + pEqn.flux(); } } } @@ -62,7 +69,11 @@ fvOptions(psi, p, rho.name()) ); - pEqn.setReference(pRefCell, pRefValue); + pEqn.setReference + ( + pressureControl.refCell(), + pressureControl.refValue() + ); pEqn.solve(); @@ -83,6 +94,8 @@ U.correctBoundaryConditions(); fvOptions.correct(U); + pressureControl.limit(p); + // For closed-volume cases adjust the pressure and density levels // to obey overall mass continuity if (closedVolume) @@ -91,9 +104,9 @@ /fvc::domainIntegrate(psi); } + p.correctBoundaryConditions(); + rho = thermo.rho(); - rho = max(rho, rhoMin); - rho = min(rho, rhoMax); thermo.rho() = max(thermo.rho(), rhoMin); thermo.rho() = min(thermo.rho(), rhoMax); @@ -102,8 +115,4 @@ { rho.relax(); } - - Info<< "rho max/min : " - << max(rho).value() << " " - << min(rho).value() << endl; } diff --git a/applications/solvers/compressible/rhoSimpleFoam/pcEqn.H b/applications/solvers/compressible/rhoSimpleFoam/pcEqn.H index 446a7849d0..0ecb8ddb2c 100644 --- a/applications/solvers/compressible/rhoSimpleFoam/pcEqn.H +++ b/applications/solvers/compressible/rhoSimpleFoam/pcEqn.H @@ -7,20 +7,19 @@ bool closedVolume = false; if (simple.transonic()) { + surfaceScalarField phiHbyA("phiHbyA", fvc::flux(rho*HbyA)); + surfaceScalarField rhof(fvc::interpolate(rho)); + MRF.makeRelative(rhof, phiHbyA); + surfaceScalarField phid ( "phid", - fvc::interpolate(psi) - *fvc::flux(HbyA) + (fvc::interpolate(psi)/rhof)*phiHbyA ); - MRF.makeRelative(fvc::interpolate(psi), phid); - - surfaceScalarField phic - ( - "phic", + phiHbyA += fvc::interpolate(rho*(rAtU - rAU))*fvc::snGrad(p)*mesh.magSf() - ); + - fvc::interpolate(p)*phid; HbyA -= (rAU - rAtU)*fvc::grad(p); @@ -31,7 +30,7 @@ if (simple.transonic()) fvScalarMatrix pEqn ( fvm::div(phid, p) - + fvc::div(phic) + + fvc::div(phiHbyA) - fvm::laplacian(rhorAtU, p) == fvOptions(psi, p, rho.name()) @@ -40,13 +39,17 @@ if (simple.transonic()) // Relax the pressure equation to maintain diagonal dominance pEqn.relax(); - pEqn.setReference(pRefCell, pRefValue); + pEqn.setReference + ( + pressureControl.refCell(), + pressureControl.refValue() + ); pEqn.solve(); if (simple.finalNonOrthogonalIter()) { - phi == phic + pEqn.flux(); + phi = phiHbyA + pEqn.flux(); } } } @@ -75,7 +78,11 @@ else fvOptions(psi, p, rho.name()) ); - pEqn.setReference(pRefCell, pRefValue); + pEqn.setReference + ( + pressureControl.refCell(), + pressureControl.refValue() + ); pEqn.solve(); @@ -97,6 +104,8 @@ U = HbyA - rAtU*fvc::grad(p); U.correctBoundaryConditions(); fvOptions.correct(U); +pressureControl.limit(p); + // For closed-volume cases adjust the pressure and density levels // to obey overall mass continuity if (closedVolume) @@ -105,10 +114,10 @@ if (closedVolume) /fvc::domainIntegrate(psi); } +p.correctBoundaryConditions(); + // Recalculate density from the relaxed pressure rho = thermo.rho(); -rho = max(rho, rhoMin); -rho = min(rho, rhoMax); thermo.rho() = max(thermo.rho(), rhoMin); thermo.rho() = min(thermo.rho(), rhoMax); @@ -116,5 +125,3 @@ if (!simple.transonic()) { rho.relax(); } - -Info<< "rho max/min : " << max(rho).value() << " " << min(rho).value() << endl; diff --git a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/EEqn.H b/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/EEqn.H deleted file mode 100644 index 56e78ff630..0000000000 --- a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/EEqn.H +++ /dev/null @@ -1,26 +0,0 @@ -{ - volScalarField& he = thermo.he(); - - fvScalarMatrix EEqn - ( - fvm::div(phi, he) - + ( - he.name() == "e" - ? fvc::div(phi, volScalarField("Ekp", 0.5*magSqr(U) + p/rho)) - : fvc::div(phi, volScalarField("K", 0.5*magSqr(U))) - ) - - fvm::laplacian(turbulence->alphaEff(), he) - == - fvOptions(rho, he) - ); - - EEqn.relax(); - - fvOptions.constrain(EEqn); - - EEqn.solve(); - - fvOptions.correct(he); - - thermo.correct(); -} diff --git a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/createFields.H b/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/createFields.H index e7136c52d0..4671347b66 100644 --- a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/createFields.H +++ b/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/createFields.H @@ -1,10 +1,10 @@ Info<< "Reading thermophysical properties\n" << endl; -autoPtr pThermo +autoPtr pThermo ( - rhoThermo::New(mesh) + fluidThermo::New(mesh) ); -rhoThermo& thermo = pThermo(); +fluidThermo& thermo = pThermo(); thermo.validate(args.executable(), "h", "e"); volScalarField rho @@ -38,35 +38,10 @@ volVectorField U #include "compressibleCreatePhi.H" - -label pRefCell = 0; -scalar pRefValue = 0.0; -setRefCell(p, simple.dict(), pRefCell, pRefValue); +pressureControl pressureControl(p, rho, simple.dict()); mesh.setFluxRequired(p.name()); -dimensionedScalar rhoMax -( - dimensionedScalar::lookupOrDefault - ( - "rhoMax", - simple.dict(), - dimDensity, - GREAT - ) -); - -dimensionedScalar rhoMin -( - dimensionedScalar::lookupOrDefault - ( - "rhoMin", - simple.dict(), - dimDensity, - 0 - ) -); - Info<< "Creating turbulence model\n" << endl; autoPtr turbulence ( diff --git a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/pEqn.H b/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/pEqn.H index cdabc4dad9..f0ccccb18a 100644 --- a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/pEqn.H +++ b/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/pEqn.H @@ -48,7 +48,11 @@ fvScalarMatrix& pEqn = tpEqn.ref(); - pEqn.setReference(pRefCell, pRefValue); + pEqn.setReference + ( + pressureControl.refCell(), + pressureControl.refValue() + ); pEqn.solve(); @@ -75,6 +79,8 @@ U.correctBoundaryConditions(); fvOptions.correct(U); + pressureControl.limit(p); + // For closed-volume cases adjust the pressure and density levels // to obey overall mass continuity if (closedVolume) @@ -84,14 +90,9 @@ } rho = thermo.rho(); - rho = max(rho, rhoMin); - rho = min(rho, rhoMax); thermo.rho() = max(thermo.rho(), rhoMin); thermo.rho() = min(thermo.rho(), rhoMax); rho.relax(); - Info<< "rho max/min : " - << max(rho).value() << " " - << min(rho).value() << endl; } diff --git a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/rhoPorousSimpleFoam.C b/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/rhoPorousSimpleFoam.C index 249984ed22..548a7dd130 100644 --- a/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/rhoPorousSimpleFoam.C +++ b/applications/solvers/compressible/rhoSimpleFoam/rhoPorousSimpleFoam/rhoPorousSimpleFoam.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -34,11 +34,12 @@ Description \*---------------------------------------------------------------------------*/ #include "fvCFD.H" -#include "rhoThermo.H" +#include "fluidThermo.H" #include "turbulentFluidThermoModel.H" +#include "simpleControl.H" +#include "pressureControl.H" #include "fvOptions.H" #include "IOporosityModelList.H" -#include "simpleControl.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/applications/solvers/compressible/rhoSimpleFoam/rhoSimpleFoam.C b/applications/solvers/compressible/rhoSimpleFoam/rhoSimpleFoam.C index 63f00f881d..9cae9c3e28 100644 --- a/applications/solvers/compressible/rhoSimpleFoam/rhoSimpleFoam.C +++ b/applications/solvers/compressible/rhoSimpleFoam/rhoSimpleFoam.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -33,9 +33,10 @@ Description \*---------------------------------------------------------------------------*/ #include "fvCFD.H" -#include "rhoThermo.H" +#include "fluidThermo.H" #include "turbulentFluidThermoModel.H" #include "simpleControl.H" +#include "pressureControl.H" #include "fvOptions.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/applications/solvers/lagrangian/DPMFoam/MPPICFoam/Make/options b/applications/solvers/lagrangian/DPMFoam/MPPICFoam/Make/options index aed6969724..b0eaf6453e 100644 --- a/applications/solvers/lagrangian/DPMFoam/MPPICFoam/Make/options +++ b/applications/solvers/lagrangian/DPMFoam/MPPICFoam/Make/options @@ -25,7 +25,6 @@ EXE_LIBS = \ -llagrangian \ -llagrangianIntermediate \ -llagrangianTurbulence \ - -lthermophysicalFunctions \ -lspecie \ -lradiationModels \ -lincompressibleTransportModels \ diff --git a/applications/solvers/lagrangian/DPMFoam/Make/options b/applications/solvers/lagrangian/DPMFoam/Make/options index 8ab44318e6..b1f295e294 100644 --- a/applications/solvers/lagrangian/DPMFoam/Make/options +++ b/applications/solvers/lagrangian/DPMFoam/Make/options @@ -21,7 +21,6 @@ EXE_LIBS = \ -llagrangian \ -llagrangianIntermediate \ -llagrangianTurbulence \ - -lthermophysicalFunctions \ -lspecie \ -lradiationModels \ -lincompressibleTransportModels \ diff --git a/applications/solvers/lagrangian/coalChemistryFoam/Make/options b/applications/solvers/lagrangian/coalChemistryFoam/Make/options index 9c23effa57..7e4d2dccfc 100644 --- a/applications/solvers/lagrangian/coalChemistryFoam/Make/options +++ b/applications/solvers/lagrangian/coalChemistryFoam/Make/options @@ -10,10 +10,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -38,11 +35,7 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lliquidProperties \ - -lliquidMixtureProperties \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ + -lthermophysicalProperties \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/Make/options b/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/Make/options index 0004a128e4..aebc4519bb 100644 --- a/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/Make/options +++ b/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/Make/options @@ -19,7 +19,6 @@ EXE_LIBS = \ -llagrangian \ -llagrangianIntermediate \ -llagrangianTurbulence \ - -lthermophysicalFunctions \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ -lspecie \ diff --git a/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/icoUncoupledKinematicParcelDyMFoam/Make/options b/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/icoUncoupledKinematicParcelDyMFoam/Make/options index 4f94e7f64f..76fa725a3a 100644 --- a/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/icoUncoupledKinematicParcelDyMFoam/Make/options +++ b/applications/solvers/lagrangian/icoUncoupledKinematicParcelFoam/icoUncoupledKinematicParcelDyMFoam/Make/options @@ -23,7 +23,6 @@ EXE_LIBS = \ -llagrangian \ -llagrangianIntermediate \ -llagrangianTurbulence \ - -lthermophysicalFunctions \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ -lspecie \ diff --git a/applications/solvers/lagrangian/reactingParcelFilmFoam/Make/options b/applications/solvers/lagrangian/reactingParcelFilmFoam/Make/options index 014cd4e356..eab72a2389 100644 --- a/applications/solvers/lagrangian/reactingParcelFilmFoam/Make/options +++ b/applications/solvers/lagrangian/reactingParcelFilmFoam/Make/options @@ -9,10 +9,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -36,9 +33,6 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/lagrangian/reactingParcelFoam/Make/options b/applications/solvers/lagrangian/reactingParcelFoam/Make/options index f39888db2f..8038347006 100644 --- a/applications/solvers/lagrangian/reactingParcelFoam/Make/options +++ b/applications/solvers/lagrangian/reactingParcelFoam/Make/options @@ -11,10 +11,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -39,11 +36,7 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lliquidProperties \ - -lliquidMixtureProperties \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ + -lthermophysicalProperties \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/lagrangian/reactingParcelFoam/simpleReactingParcelFoam/Make/options b/applications/solvers/lagrangian/reactingParcelFoam/simpleReactingParcelFoam/Make/options index f39888db2f..8038347006 100644 --- a/applications/solvers/lagrangian/reactingParcelFoam/simpleReactingParcelFoam/Make/options +++ b/applications/solvers/lagrangian/reactingParcelFoam/simpleReactingParcelFoam/Make/options @@ -11,10 +11,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -39,11 +36,7 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lliquidProperties \ - -lliquidMixtureProperties \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ + -lthermophysicalProperties \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/lagrangian/sprayFoam/Make/options b/applications/solvers/lagrangian/sprayFoam/Make/options index 35233e06cb..75f471f270 100644 --- a/applications/solvers/lagrangian/sprayFoam/Make/options +++ b/applications/solvers/lagrangian/sprayFoam/Make/options @@ -13,10 +13,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -37,11 +34,7 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lliquidProperties \ - -lliquidMixtureProperties \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ + -lthermophysicalProperties \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/lagrangian/sprayFoam/sprayDyMFoam/Make/options b/applications/solvers/lagrangian/sprayFoam/sprayDyMFoam/Make/options index 75d59e0933..f6f65d7c6c 100644 --- a/applications/solvers/lagrangian/sprayFoam/sprayDyMFoam/Make/options +++ b/applications/solvers/lagrangian/sprayFoam/sprayDyMFoam/Make/options @@ -14,10 +14,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -41,11 +38,7 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lliquidProperties \ - -lliquidMixtureProperties \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ + -lthermophysicalProperties \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/lagrangian/sprayFoam/sprayEngineFoam/Make/options b/applications/solvers/lagrangian/sprayFoam/sprayEngineFoam/Make/options index 86c7ad23f2..fe32be8cfe 100644 --- a/applications/solvers/lagrangian/sprayFoam/sprayEngineFoam/Make/options +++ b/applications/solvers/lagrangian/sprayFoam/sprayEngineFoam/Make/options @@ -15,10 +15,7 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ @@ -44,11 +41,7 @@ EXE_LIBS = \ -lspecie \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ - -lliquidProperties \ - -lliquidMixtureProperties \ - -lsolidProperties \ - -lsolidMixtureProperties \ - -lthermophysicalFunctions \ + -lthermophysicalProperties \ -lreactionThermophysicalModels \ -lSLGThermo \ -lchemistryModel \ diff --git a/applications/solvers/lagrangian/uncoupledKinematicParcelFoam/Make/options b/applications/solvers/lagrangian/uncoupledKinematicParcelFoam/Make/options index f9056dd790..639909b38e 100644 --- a/applications/solvers/lagrangian/uncoupledKinematicParcelFoam/Make/options +++ b/applications/solvers/lagrangian/uncoupledKinematicParcelFoam/Make/options @@ -17,7 +17,6 @@ EXE_LIBS = \ -llagrangian \ -llagrangianIntermediate \ -llagrangianTurbulence \ - -lthermophysicalFunctions \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ -lspecie \ diff --git a/applications/solvers/multiphase/interFoam/alphaCourantNo.H b/applications/solvers/multiphase/VoF/alphaCourantNo.H similarity index 96% rename from applications/solvers/multiphase/interFoam/alphaCourantNo.H rename to applications/solvers/multiphase/VoF/alphaCourantNo.H index a084155c8a..24f6e48a22 100644 --- a/applications/solvers/multiphase/interFoam/alphaCourantNo.H +++ b/applications/solvers/multiphase/VoF/alphaCourantNo.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License diff --git a/applications/solvers/multiphase/interFoam/alphaEqn.H b/applications/solvers/multiphase/VoF/alphaEqn.H similarity index 77% rename from applications/solvers/multiphase/interFoam/alphaEqn.H rename to applications/solvers/multiphase/VoF/alphaEqn.H index b6a9fd853b..570442a304 100644 --- a/applications/solvers/multiphase/interFoam/alphaEqn.H +++ b/applications/solvers/multiphase/VoF/alphaEqn.H @@ -79,6 +79,8 @@ if (MULESCorr) { + #include "alphaSuSp.H" + fvScalarMatrix alpha1Eqn ( ( @@ -92,6 +94,8 @@ phiCN, upwind(mesh, phiCN) ).fvmDiv(phiCN, alpha1) + == + Su + fvm::Sp(Sp + divU, alpha1) ); alpha1Eqn.solve(); @@ -124,37 +128,49 @@ for (int aCorr=0; aCorr talphaPhiUn + ( + fvc::flux ( - fvc::flux - ( - phi, - alpha1, - alphaScheme - ) - + fvc::flux - ( - -fvc::flux(-phir, alpha2, alpharScheme), - alpha1, - alpharScheme - ) - ); + phi, + alpha1, + alphaScheme + ) + + fvc::flux + ( + -fvc::flux(-phir, alpha2, alpharScheme), + alpha1, + alpharScheme + ) + ); // Calculate the Crank-Nicolson off-centred alpha flux if (ocCoeff > 0) { - alphaPhiUn = - cnCoeff*alphaPhiUn + (1.0 - cnCoeff)*alphaPhi.oldTime(); + talphaPhiUn = + cnCoeff*talphaPhiUn + (1.0 - cnCoeff)*alphaPhi.oldTime(); } if (MULESCorr) { - tmp talphaPhiCorr(alphaPhiUn - alphaPhi); + tmp talphaPhiCorr(talphaPhiUn() - alphaPhi); volScalarField alpha10("alpha10", alpha1); - MULES::correct(alpha1, alphaPhiUn, talphaPhiCorr.ref(), 1, 0); + MULES::correct + ( + geometricOneField(), + alpha1, + talphaPhiUn(), + talphaPhiCorr.ref(), + Sp, + (-Sp*alpha1)(), + 1, + 0 + ); // Under-relax the correction for all but the 1st corrector if (aCorr == 0) @@ -169,9 +185,19 @@ } else { - alphaPhi = alphaPhiUn; + alphaPhi = talphaPhiUn; - MULES::explicitSolve(alpha1, phiCN, alphaPhi, 1, 0); + MULES::explicitSolve + ( + geometricOneField(), + alpha1, + phiCN, + alphaPhi, + Sp, + (Su + divU*min(alpha1(), scalar(1)))(), + 1, + 0 + ); } alpha2 = 1.0 - alpha1; @@ -195,7 +221,8 @@ == fv::EulerDdtScheme::typeName ) { - rhoPhi = alphaPhi*(rho1 - rho2) + phiCN*rho2; + #include "rhofs.H" + rhoPhi = alphaPhi*(rho1f - rho2f) + phiCN*rho2f; } else { @@ -206,7 +233,8 @@ } // Calculate the end-of-time-step mass flux - rhoPhi = alphaPhi*(rho1 - rho2) + phi*rho2; + #include "rhofs.H" + rhoPhi = alphaPhi*(rho1f - rho2f) + phi*rho2f; } Info<< "Phase-1 volume fraction = " diff --git a/applications/solvers/multiphase/interFoam/alphaEqnSubCycle.H b/applications/solvers/multiphase/VoF/alphaEqnSubCycle.H similarity index 100% rename from applications/solvers/multiphase/interFoam/alphaEqnSubCycle.H rename to applications/solvers/multiphase/VoF/alphaEqnSubCycle.H diff --git a/applications/solvers/multiphase/interFoam/setDeltaT.H b/applications/solvers/multiphase/VoF/setDeltaT.H similarity index 95% rename from applications/solvers/multiphase/interFoam/setDeltaT.H rename to applications/solvers/multiphase/VoF/setDeltaT.H index 9cc860c032..924d24c8ea 100644 --- a/applications/solvers/multiphase/interFoam/setDeltaT.H +++ b/applications/solvers/multiphase/VoF/setDeltaT.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License diff --git a/applications/solvers/multiphase/interFoam/setRDeltaT.H b/applications/solvers/multiphase/VoF/setRDeltaT.H similarity index 100% rename from applications/solvers/multiphase/interFoam/setRDeltaT.H rename to applications/solvers/multiphase/VoF/setRDeltaT.H diff --git a/applications/solvers/multiphase/compressibleInterFoam/Make/options b/applications/solvers/multiphase/compressibleInterFoam/Make/options index e24e6697f9..b947836f65 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/Make/options +++ b/applications/solvers/multiphase/compressibleInterFoam/Make/options @@ -1,4 +1,6 @@ EXE_INC = \ + -I. \ + -I../VoF \ -ItwoPhaseMixtureThermo \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ diff --git a/applications/solvers/multiphase/compressibleInterFoam/TEqn.H b/applications/solvers/multiphase/compressibleInterFoam/TEqn.H index 460c3c3e91..af74f0362a 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/TEqn.H +++ b/applications/solvers/multiphase/compressibleInterFoam/TEqn.H @@ -12,12 +12,18 @@ alpha1/mixture.thermo1().Cv() + alpha2/mixture.thermo2().Cv() ) + == + fvOptions(rho, T) ); TEqn.relax(); + + fvOptions.constrain(TEqn); + TEqn.solve(); - mixture.correct(); + fvOptions.correct(T); - Info<< "min(T) " << min(T).value() << endl; + mixture.correctThermo(); + mixture.correct(); } diff --git a/applications/solvers/multiphase/compressibleInterFoam/UEqn.H b/applications/solvers/multiphase/compressibleInterFoam/UEqn.H index 44be32aac2..b5e66ec33f 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/UEqn.H +++ b/applications/solvers/multiphase/compressibleInterFoam/UEqn.H @@ -1,12 +1,16 @@ fvVectorMatrix UEqn ( - fvm::ddt(rho, U) - + fvm::div(rhoPhi, U) + fvm::ddt(rho, U) + fvm::div(rhoPhi, U) + + MRF.DDt(rho, U) + turbulence->divDevRhoReff(U) + == + fvOptions(rho, U) ); UEqn.relax(); + fvOptions.constrain(UEqn); + if (pimple.momentumPredictor()) { solve @@ -16,12 +20,14 @@ fvc::reconstruct ( ( - interface.surfaceTensionForce() + mixture.surfaceTensionForce() - ghf*fvc::snGrad(rho) - fvc::snGrad(p_rgh) ) * mesh.magSf() ) ); + fvOptions.correct(U); + K = 0.5*magSqr(U); } diff --git a/applications/solvers/multiphase/compressibleInterFoam/alphaControls.H b/applications/solvers/multiphase/compressibleInterFoam/alphaControls.H deleted file mode 100644 index a99a0b39e2..0000000000 --- a/applications/solvers/multiphase/compressibleInterFoam/alphaControls.H +++ /dev/null @@ -1,5 +0,0 @@ -const dictionary& alphaControls = mesh.solverDict(alpha1.name()); - -label nAlphaCorr(readLabel(alphaControls.lookup("nAlphaCorr"))); - -label nAlphaSubCycles(readLabel(alphaControls.lookup("nAlphaSubCycles"))); diff --git a/applications/solvers/multiphase/compressibleInterFoam/alphaEqns.H b/applications/solvers/multiphase/compressibleInterFoam/alphaEqns.H deleted file mode 100644 index eedf020670..0000000000 --- a/applications/solvers/multiphase/compressibleInterFoam/alphaEqns.H +++ /dev/null @@ -1,88 +0,0 @@ -{ - word alphaScheme("div(phi,alpha)"); - word alpharScheme("div(phirb,alpha)"); - - surfaceScalarField phir(phic*interface.nHatf()); - - for (int gCorr=0; gCorr 0.0 && alpha1[celli] > 0.0) - { - Sp[celli] -= dgdt[celli]*alpha1[celli]; - Su[celli] += dgdt[celli]*alpha1[celli]; - } - else if (dgdt[celli] < 0.0 && alpha1[celli] < 1.0) - { - Sp[celli] += dgdt[celli]*(1.0 - alpha1[celli]); - } - } - - - surfaceScalarField alphaPhi1 - ( - fvc::flux - ( - phi, - alpha1, - alphaScheme - ) - + fvc::flux - ( - -fvc::flux(-phir, alpha2, alpharScheme), - alpha1, - alpharScheme - ) - ); - - MULES::explicitSolve - ( - geometricOneField(), - alpha1, - phi, - alphaPhi1, - Sp, - Su, - 1, - 0 - ); - - surfaceScalarField rho1f(fvc::interpolate(rho1)); - surfaceScalarField rho2f(fvc::interpolate(rho2)); - rhoPhi = alphaPhi1*(rho1f - rho2f) + phi*rho2f; - - alpha2 = scalar(1) - alpha1; - } - - Info<< "Liquid phase volume fraction = " - << alpha1.weightedAverage(mesh.V()).value() - << " Min(" << alpha1.name() << ") = " << min(alpha1).value() - << " Min(" << alpha2.name() << ") = " << min(alpha2).value() - << endl; -} diff --git a/applications/solvers/multiphase/compressibleInterFoam/alphaEqnsSubCycle.H b/applications/solvers/multiphase/compressibleInterFoam/alphaEqnsSubCycle.H deleted file mode 100644 index 89e5619150..0000000000 --- a/applications/solvers/multiphase/compressibleInterFoam/alphaEqnsSubCycle.H +++ /dev/null @@ -1,40 +0,0 @@ -{ - #include "alphaControls.H" - - surfaceScalarField phic(mag(phi/mesh.magSf())); - phic = min(interface.cAlpha()*phic, max(phic)); - - volScalarField divU(fvc::div(fvc::absolute(phi, U))); - - if (nAlphaSubCycles > 1) - { - dimensionedScalar totalDeltaT = runTime.deltaT(); - surfaceScalarField rhoPhiSum - ( - IOobject - ( - "rhoPhiSum", - runTime.timeName(), - mesh - ), - mesh, - dimensionedScalar("0", rhoPhi.dimensions(), 0) - ); - - for - ( - subCycle alphaSubCycle(alpha1, nAlphaSubCycles); - !(++alphaSubCycle).end(); - ) - { - #include "alphaEqns.H" - rhoPhiSum += (runTime.deltaT()/totalDeltaT)*rhoPhi; - } - - rhoPhi = rhoPhiSum; - } - else - { - #include "alphaEqns.H" - } -} diff --git a/applications/solvers/multiphase/compressibleInterFoam/alphaSuSp.H b/applications/solvers/multiphase/compressibleInterFoam/alphaSuSp.H new file mode 100644 index 0000000000..81309cd091 --- /dev/null +++ b/applications/solvers/multiphase/compressibleInterFoam/alphaSuSp.H @@ -0,0 +1,43 @@ +volScalarField::Internal Sp +( + IOobject + ( + "Sp", + runTime.timeName(), + mesh + ), + mesh, + dimensionedScalar("Sp", dgdt.dimensions(), 0) +); + +volScalarField::Internal Su +( + IOobject + ( + "Su", + runTime.timeName(), + mesh + ), + mesh, + dimensionedScalar("Su", dgdt.dimensions(), 0) +); + +forAll(dgdt, celli) +{ + if (dgdt[celli] > 0.0 && alpha1[celli] > 0.0) + { + Sp[celli] -= dgdt[celli]*alpha1[celli]; + Su[celli] += dgdt[celli]*alpha1[celli]; + } + else if (dgdt[celli] < 0.0 && alpha1[celli] < 1.0) + { + Sp[celli] += dgdt[celli]*(1.0 - alpha1[celli]); + } +} + +volScalarField::Internal divU +( + mesh.moving() + ? fvc::div(phiCN() + mesh.phi()) + : fvc::div(phiCN()) +); diff --git a/applications/solvers/multiphase/compressibleInterFoam/compressibleAlphaEqnSubCycle.H b/applications/solvers/multiphase/compressibleInterFoam/compressibleAlphaEqnSubCycle.H new file mode 100644 index 0000000000..f8d0a15836 --- /dev/null +++ b/applications/solvers/multiphase/compressibleInterFoam/compressibleAlphaEqnSubCycle.H @@ -0,0 +1,3 @@ +{ + #include "alphaEqnSubCycle.H" +} diff --git a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/Make/options b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/Make/options index cc7d5a2832..b44af44a72 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/Make/options +++ b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/Make/options @@ -1,5 +1,7 @@ EXE_INC = \ + -I. \ -I.. \ + -I../../VoF \ -I../twoPhaseMixtureThermo \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ diff --git a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/compressibleInterDyMFoam.C b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/compressibleInterDyMFoam.C index e30881ac43..a0b11bf1f3 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/compressibleInterDyMFoam.C +++ b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/compressibleInterDyMFoam.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -24,9 +24,6 @@ License Application compressibleInterDyMFoam -Group - grpMultiphaseSolvers grpMovingMeshSolvers - Description Solver for 2 compressible, non-isothermal immiscible fluids using a VOF (volume of fluid) phase-fraction based interface capturing approach, @@ -42,14 +39,18 @@ Description #include "fvCFD.H" #include "dynamicFvMesh.H" -#include "MULES.H" +#include "CMULES.H" +#include "EulerDdtScheme.H" +#include "localEulerDdtScheme.H" +#include "CrankNicolsonDdtScheme.H" #include "subCycle.H" -#include "interfaceProperties.H" #include "twoPhaseMixture.H" #include "twoPhaseMixtureThermo.H" #include "turbulentFluidThermoModel.H" #include "pimpleControl.H" +#include "fvOptions.H" #include "CorrectPhi.H" +#include "fvcSmooth.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -63,6 +64,7 @@ int main(int argc, char *argv[]) #include "initContinuityErrs.H" #include "createControl.H" #include "createFields.H" + #include "createFvOptions.H" #include "createUf.H" #include "createControls.H" #include "CourantNo.H" @@ -87,63 +89,66 @@ int main(int argc, char *argv[]) // same divergence volScalarField divU("divU0", fvc::div(fvc::absolute(phi, U))); + if (LTS) + { + #include "setRDeltaT.H" + } + else { #include "CourantNo.H" + #include "alphaCourantNo.H" #include "setDeltaT.H" - - runTime++; - - Info<< "Time = " << runTime.timeName() << nl << endl; - - scalar timeBeforeMeshUpdate = runTime.elapsedCpuTime(); - - // Do any mesh changes - mesh.update(); - - if (mesh.changing()) - { - Info<< "Execution time for mesh.update() = " - << runTime.elapsedCpuTime() - timeBeforeMeshUpdate - << " s" << endl; - - gh = (g & mesh.C()) - ghRef; - ghf = (g & mesh.Cf()) - ghRef; - } - - if ((correctPhi && mesh.changing()) || mesh.topoChanging()) - { - // Calculate absolute flux from the mapped surface velocity - // Note: temporary fix until mapped Uf is assessed - Uf = fvc::interpolate(U); - - // Calculate absolute flux from the mapped surface velocity - phi = mesh.Sf() & Uf; - - #include "correctPhi.H" - - // Make the fluxes relative to the mesh motion - fvc::makeRelative(phi, U); - } } - if (mesh.changing() && checkMeshCourantNo) - { - #include "meshCourantNo.H" - } + runTime++; - turbulence->correct(); + Info<< "Time = " << runTime.timeName() << nl << endl; // --- Pressure-velocity PIMPLE corrector loop while (pimple.loop()) { - #include "alphaEqnsSubCycle.H" - - // correct interface on first PIMPLE corrector - if (pimple.corr() == 1) + if (pimple.firstIter() || moveMeshOuterCorrectors) { - interface.correct(); + scalar timeBeforeMeshUpdate = runTime.elapsedCpuTime(); + + mesh.update(); + + if (mesh.changing()) + { + Info<< "Execution time for mesh.update() = " + << runTime.elapsedCpuTime() - timeBeforeMeshUpdate + << " s" << endl; + + gh = (g & mesh.C()) - ghRef; + ghf = (g & mesh.Cf()) - ghRef; + } + + if ((mesh.changing() && correctPhi)) || mesh.topoChanging()) + { + // Calculate absolute flux from the mapped surface velocity + // Note: temporary fix until mapped Uf is assessed + Uf = fvc::interpolate(U); + + // Calculate absolute flux from the mapped surface velocity + phi = mesh.Sf() & Uf; + + #include "correctPhi.H" + + // Make the fluxes relative to the mesh motion + fvc::makeRelative(phi, U); + + mixture.correct(); + } + + if (mesh.changing() && checkMeshCourantNo) + { + #include "meshCourantNo.H" + } } + #include "alphaControls.H" + #include "compressibleAlphaEqnSubCycle.H" + solve(fvm::ddt(rho) + fvc::div(rhoPhi)); #include "UEqn.H" @@ -154,14 +159,13 @@ int main(int argc, char *argv[]) { #include "pEqn.H" } + + if (pimple.turbCorr()) + { + turbulence->correct(); + } } - rho = alpha1*rho1 + alpha2*rho2; - - // Correct p_rgh for consistency with p and the updated densities - p_rgh = p - rho*gh; - p_rgh.correctBoundaryConditions(); - runTime.write(); Info<< "ExecutionTime = " diff --git a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/createControls.H b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/createControls.H index aed0e76956..f1930cdfc0 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/createControls.H +++ b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/createControls.H @@ -9,3 +9,8 @@ bool checkMeshCourantNo ( pimple.dict().lookupOrDefault("checkMeshCourantNo", false) ); + +bool moveMeshOuterCorrectors +( + pimple.dict().lookupOrDefault("moveMeshOuterCorrectors", false) +); diff --git a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/pEqn.H b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/pEqn.H index 5423aee3c1..7cd3875e85 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/pEqn.H +++ b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/pEqn.H @@ -8,11 +8,12 @@ fvc::flux(HbyA) + fvc::interpolate(rho*rAU)*fvc::ddtCorr(U, Uf) ); + MRF.makeRelative(phiHbyA); surfaceScalarField phig ( ( - interface.surfaceTensionForce() + mixture.surfaceTensionForce() - ghf*fvc::snGrad(rho) )*rAUf*mesh.magSf() ); @@ -20,7 +21,7 @@ phiHbyA += phig; // Update the pressure BCs to ensure flux consistency - constrainPressure(p_rgh, U, phiHbyA, rAUf); + constrainPressure(p_rgh, U, phiHbyA, rAUf, MRF); // Make the fluxes relative to the mesh motion fvc::makeRelative(phiHbyA, U); @@ -92,6 +93,7 @@ U = HbyA + rAU*fvc::reconstruct((phig + p_rghEqnIncomp.flux())/rAUf); U.correctBoundaryConditions(); + fvOptions.correct(U); } } @@ -118,7 +120,4 @@ ); K = 0.5*magSqr(U); - - Info<< "max(U) " << max(mag(U)).value() << endl; - Info<< "min(p_rgh) " << min(p_rgh).value() << endl; } diff --git a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/readControls.H b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/readControls.H index ed2db49fb4..d82dcecb8a 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/readControls.H +++ b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterDyMFoam/readControls.H @@ -4,3 +4,6 @@ correctPhi = pimple.dict().lookupOrDefault("correctPhi", true); checkMeshCourantNo = pimple.dict().lookupOrDefault("checkMeshCourantNo", false); + +moveMeshOuterCorrectors = + pimple.dict().lookupOrDefault("moveMeshOuterCorrectors", false); diff --git a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterFoam.C b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterFoam.C index 5042da7731..66401103bc 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/compressibleInterFoam.C +++ b/applications/solvers/multiphase/compressibleInterFoam/compressibleInterFoam.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -39,14 +39,18 @@ Description \*---------------------------------------------------------------------------*/ #include "fvCFD.H" -#include "MULES.H" +#include "CMULES.H" +#include "EulerDdtScheme.H" +#include "localEulerDdtScheme.H" +#include "CrankNicolsonDdtScheme.H" #include "subCycle.H" #include "rhoThermo.H" -#include "interfaceProperties.H" #include "twoPhaseMixture.H" #include "twoPhaseMixtureThermo.H" #include "turbulentFluidThermoModel.H" #include "pimpleControl.H" +#include "fvOptions.H" +#include "fvcSmooth.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -60,8 +64,7 @@ int main(int argc, char *argv[]) #include "createControl.H" #include "createTimeControls.H" #include "createFields.H" - #include "CourantNo.H" - #include "setInitialDeltaT.H" + #include "createFvOptions.H" volScalarField& p = mixture.p(); volScalarField& T = mixture.T(); @@ -70,6 +73,13 @@ int main(int argc, char *argv[]) turbulence->validate(); + if (!LTS) + { + #include "readTimeControls.H" + #include "CourantNo.H" + #include "setInitialDeltaT.H" + } + // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // Info<< "\nStarting time loop\n" << endl; @@ -77,8 +87,17 @@ int main(int argc, char *argv[]) while (runTime.run()) { #include "readTimeControls.H" - #include "CourantNo.H" - #include "setDeltaT.H" + + if (LTS) + { + #include "setRDeltaT.H" + } + else + { + #include "CourantNo.H" + #include "alphaCourantNo.H" + #include "setDeltaT.H" + } runTime++; @@ -87,13 +106,8 @@ int main(int argc, char *argv[]) // --- Pressure-velocity PIMPLE corrector loop while (pimple.loop()) { - #include "alphaEqnsSubCycle.H" - - // correct interface on first PIMPLE corrector - if (pimple.corr() == 1) - { - interface.correct(); - } + #include "alphaControls.H" + #include "alphaEqnSubCycle.H" solve(fvm::ddt(rho) + fvc::div(rhoPhi)); diff --git a/applications/solvers/multiphase/compressibleInterFoam/createFields.H b/applications/solvers/multiphase/compressibleInterFoam/createFields.H index 9a49e504c6..9bac4d8259 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/createFields.H +++ b/applications/solvers/multiphase/compressibleInterFoam/createFields.H @@ -1,3 +1,5 @@ +#include "createRDeltaT.H" + Info<< "Reading field p_rgh\n" << endl; volScalarField p_rgh ( @@ -29,7 +31,7 @@ volVectorField U #include "createPhi.H" Info<< "Constructing twoPhaseMixtureThermo\n" << endl; -twoPhaseMixtureThermo mixture(mesh); +twoPhaseMixtureThermo mixture(U, phi); volScalarField& alpha1(mixture.alpha1()); volScalarField& alpha2(mixture.alpha2()); @@ -61,6 +63,7 @@ dimensionedScalar pMin ); mesh.setFluxRequired(p_rgh.name()); +mesh.setFluxRequired(alpha1.name()); #include "readGravitationalAcceleration.H" @@ -89,9 +92,6 @@ volScalarField dgdt pos(alpha2)*fvc::div(phi)/max(alpha2, scalar(0.0001)) ); -// Construct interface from alpha1 distribution -interfaceProperties interface(alpha1, U, mixture); - // Construct compressible turbulence model autoPtr turbulence ( @@ -100,3 +100,22 @@ autoPtr turbulence Info<< "Creating field kinetic energy K\n" << endl; volScalarField K("K", 0.5*magSqr(U)); + +// MULES flux from previous time-step +surfaceScalarField alphaPhi +( + IOobject + ( + "alphaPhi", + runTime.timeName(), + mesh, + IOobject::READ_IF_PRESENT, + IOobject::AUTO_WRITE + ), + phi*fvc::interpolate(alpha1) +); + +// MULES Correction +tmp talphaPhiCorr0; + +#include "createMRF.H" diff --git a/applications/solvers/multiphase/compressibleInterFoam/pEqn.H b/applications/solvers/multiphase/compressibleInterFoam/pEqn.H index 78e46f4664..51c58ba536 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/pEqn.H +++ b/applications/solvers/multiphase/compressibleInterFoam/pEqn.H @@ -8,11 +8,12 @@ fvc::flux(HbyA) + fvc::interpolate(rho*rAU)*fvc::ddtCorr(U, phi) ); + MRF.makeRelative(phiHbyA); surfaceScalarField phig ( ( - interface.surfaceTensionForce() + mixture.surfaceTensionForce() - ghf*fvc::snGrad(rho) )*rAUf*mesh.magSf() ); @@ -20,7 +21,7 @@ phiHbyA += phig; // Update the pressure BCs to ensure flux consistency - constrainPressure(p_rgh, U, phiHbyA, rAUf); + constrainPressure(p_rgh, U, phiHbyA, rAUf, MRF); tmp p_rghEqnComp1; tmp p_rghEqnComp2; @@ -98,6 +99,7 @@ U = HbyA + rAU*fvc::reconstruct((phig + p_rghEqnIncomp.flux())/rAUf); U.correctBoundaryConditions(); + fvOptions.correct(U); } } @@ -112,7 +114,4 @@ p_rgh.correctBoundaryConditions(); K = 0.5*magSqr(U); - - Info<< "max(U) " << max(mag(U)).value() << endl; - Info<< "min(p_rgh) " << min(p_rgh).value() << endl; } diff --git a/applications/solvers/multiphase/compressibleInterFoam/rhofs.H b/applications/solvers/multiphase/compressibleInterFoam/rhofs.H new file mode 100644 index 0000000000..67dc10f378 --- /dev/null +++ b/applications/solvers/multiphase/compressibleInterFoam/rhofs.H @@ -0,0 +1,2 @@ +surfaceScalarField rho1f(fvc::interpolate(rho1)); +surfaceScalarField rho2f(fvc::interpolate(rho2)); diff --git a/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/Make/options b/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/Make/options index ed39dee58b..aca6fad2c2 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/Make/options +++ b/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/Make/options @@ -2,6 +2,7 @@ EXE_INC = \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ -I$(LIB_SRC)/transportModels/twoPhaseMixture/lnInclude \ + -I$(LIB_SRC)/transportModels/interfaceProperties/lnInclude \ -I$(LIB_SRC)/finiteVolume/lnInclude LIB_LIBS = \ @@ -9,4 +10,5 @@ LIB_LIBS = \ -lfluidThermophysicalModels \ -lspecie \ -ltwoPhaseMixture \ + -linterfaceProperties \ -lfiniteVolume diff --git a/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.C b/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.C index c713498ef6..cfad517482 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.C +++ b/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2013-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2013-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -40,11 +40,13 @@ namespace Foam Foam::twoPhaseMixtureThermo::twoPhaseMixtureThermo ( - const fvMesh& mesh + const volVectorField& U, + const surfaceScalarField& phi ) : - psiThermo(mesh, word::null), - twoPhaseMixture(mesh, *this), + psiThermo(U.mesh(), word::null), + twoPhaseMixture(U.mesh(), *this), + interfaceProperties(alpha1(), U, *this), thermo1_(nullptr), thermo2_(nullptr) { @@ -58,8 +60,8 @@ Foam::twoPhaseMixtureThermo::twoPhaseMixtureThermo T2.write(); } - thermo1_ = rhoThermo::New(mesh, phase1Name()); - thermo2_ = rhoThermo::New(mesh, phase2Name()); + thermo1_ = rhoThermo::New(U.mesh(), phase1Name()); + thermo2_ = rhoThermo::New(U.mesh(), phase2Name()); thermo1_->validate(phase1Name(), "e"); thermo2_->validate(phase2Name(), "e"); @@ -76,17 +78,23 @@ Foam::twoPhaseMixtureThermo::~twoPhaseMixtureThermo() // * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * * // -void Foam::twoPhaseMixtureThermo::correct() +void Foam::twoPhaseMixtureThermo::correctThermo() { thermo1_->he() = thermo1_->he(p_, T_); thermo1_->correct(); thermo2_->he() = thermo2_->he(p_, T_); thermo2_->correct(); +} + +void Foam::twoPhaseMixtureThermo::correct() +{ psi_ = alpha1()*thermo1_->psi() + alpha2()*thermo2_->psi(); mu_ = alpha1()*thermo1_->mu() + alpha2()*thermo2_->mu(); alpha_ = alpha1()*thermo1_->alpha() + alpha2()*thermo2_->alpha(); + + interfaceProperties::correct(); } diff --git a/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.H b/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.H index 3cde04bb46..82b0ac90a2 100644 --- a/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.H +++ b/applications/solvers/multiphase/compressibleInterFoam/twoPhaseMixtureThermo/twoPhaseMixtureThermo.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2013-2015 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2013-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -39,6 +39,7 @@ SourceFiles #include "rhoThermo.H" #include "psiThermo.H" #include "twoPhaseMixture.H" +#include "interfaceProperties.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -52,7 +53,8 @@ namespace Foam class twoPhaseMixtureThermo : public psiThermo, - public twoPhaseMixture + public twoPhaseMixture, + public interfaceProperties { // Private data @@ -71,10 +73,11 @@ public: // Constructors - //- Construct from mesh + //- Construct from components twoPhaseMixtureThermo ( - const fvMesh& mesh + const volVectorField& U, + const surfaceScalarField& phi ); @@ -104,7 +107,10 @@ public: return thermo2_(); } - //- Update properties + //- Correct the thermodynamics of each phase + virtual void correctThermo(); + + //- Update mixture properties virtual void correct(); //- Return true if the equation of state is incompressible diff --git a/applications/solvers/multiphase/compressibleMultiphaseInterFoam/Make/options b/applications/solvers/multiphase/compressibleMultiphaseInterFoam/Make/options index f3010e0e57..9df3add9e2 100644 --- a/applications/solvers/multiphase/compressibleMultiphaseInterFoam/Make/options +++ b/applications/solvers/multiphase/compressibleMultiphaseInterFoam/Make/options @@ -1,5 +1,6 @@ EXE_INC = \ -I. \ + -I../VoF \ -I../interFoam \ -ImultiphaseMixtureThermo/lnInclude \ -I$(LIB_SRC)/transportModels/compressible/lnInclude \ diff --git a/applications/solvers/multiphase/interFoam/Make/options b/applications/solvers/multiphase/interFoam/Make/options index 21e9667b83..55f8a8df38 100644 --- a/applications/solvers/multiphase/interFoam/Make/options +++ b/applications/solvers/multiphase/interFoam/Make/options @@ -1,4 +1,5 @@ EXE_INC = \ + -I../VoF \ -I$(LIB_SRC)/transportModels/twoPhaseMixture/lnInclude \ -I$(LIB_SRC)/transportModels \ -I$(LIB_SRC)/transportModels/incompressible/lnInclude \ diff --git a/applications/solvers/multiphase/interFoam/alphaSuSp.H b/applications/solvers/multiphase/interFoam/alphaSuSp.H new file mode 100644 index 0000000000..0b8e05e187 --- /dev/null +++ b/applications/solvers/multiphase/interFoam/alphaSuSp.H @@ -0,0 +1,3 @@ +zeroField Su; +zeroField Sp; +zeroField divU; diff --git a/applications/solvers/multiphase/interFoam/interDyMFoam/Make/options b/applications/solvers/multiphase/interFoam/interDyMFoam/Make/options index 9792cb9b85..7cbe75837c 100644 --- a/applications/solvers/multiphase/interFoam/interDyMFoam/Make/options +++ b/applications/solvers/multiphase/interFoam/interDyMFoam/Make/options @@ -1,6 +1,7 @@ EXE_INC = \ -I. \ -I.. \ + -I../../VoF \ -I$(LIB_SRC)/transportModels/twoPhaseMixture/lnInclude \ -I$(LIB_SRC)/transportModels \ -I$(LIB_SRC)/transportModels/incompressible/lnInclude \ diff --git a/applications/solvers/multiphase/interFoam/interDyMFoam/interDyMFoam.C b/applications/solvers/multiphase/interFoam/interDyMFoam/interDyMFoam.C index b2b468456a..5342f7697e 100644 --- a/applications/solvers/multiphase/interFoam/interDyMFoam/interDyMFoam.C +++ b/applications/solvers/multiphase/interFoam/interDyMFoam/interDyMFoam.C @@ -47,7 +47,6 @@ Description #include "pimpleControl.H" #include "fvOptions.H" #include "CorrectPhi.H" -#include "localEulerDdtScheme.H" #include "fvcSmooth.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -129,7 +128,11 @@ int main(int argc, char *argv[]) << " s" << endl; // Do not apply previous time-step mesh compression flux - talphaPhiCorr0.clear(); + // if the mesh topology changed + if (mesh.topoChanging()) + { + talphaPhiCorr0.clear(); + } gh = (g & mesh.C()) - ghRef; ghf = (g & mesh.Cf()) - ghRef; diff --git a/applications/solvers/multiphase/interFoam/interDyMFoam/pEqn.H b/applications/solvers/multiphase/interFoam/interDyMFoam/pEqn.H index 2c7df14ae7..aafc10bcc4 100644 --- a/applications/solvers/multiphase/interFoam/interDyMFoam/pEqn.H +++ b/applications/solvers/multiphase/interFoam/interDyMFoam/pEqn.H @@ -28,7 +28,7 @@ phiHbyA += phig; // Update the pressure BCs to ensure flux consistency - constrainPressure(p_rgh, U, phiHbyA, rAUf); + constrainPressure(p_rgh, U, phiHbyA, rAUf, MRF); while (pimple.correctNonOrthogonal()) { diff --git a/applications/solvers/multiphase/interFoam/interFoam.C b/applications/solvers/multiphase/interFoam/interFoam.C index 5f16dfa18d..7d9d2e5ec7 100644 --- a/applications/solvers/multiphase/interFoam/interFoam.C +++ b/applications/solvers/multiphase/interFoam/interFoam.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -51,7 +51,6 @@ Description #include "pimpleControl.H" #include "fvOptions.H" #include "CorrectPhi.H" -#include "localEulerDdtScheme.H" #include "fvcSmooth.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/applications/solvers/multiphase/interFoam/interMixingFoam/Make/options b/applications/solvers/multiphase/interFoam/interMixingFoam/Make/options index 3d2ce063a5..840e64390f 100644 --- a/applications/solvers/multiphase/interFoam/interMixingFoam/Make/options +++ b/applications/solvers/multiphase/interFoam/interMixingFoam/Make/options @@ -1,6 +1,7 @@ EXE_INC = \ -I. \ -I.. \ + -I../../VoF \ -I$(LIB_SRC)/transportModels/twoPhaseMixture/lnInclude \ -IimmiscibleIncompressibleThreePhaseMixture \ -IincompressibleThreePhaseMixture \ diff --git a/applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqns.H b/applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqn.H similarity index 100% rename from applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqns.H rename to applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqn.H diff --git a/applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqnsSubCycle.H b/applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqnSubCycle.H similarity index 93% rename from applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqnsSubCycle.H rename to applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqnSubCycle.H index 6025b60069..2f117f2cd4 100644 --- a/applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqnsSubCycle.H +++ b/applications/solvers/multiphase/interFoam/interMixingFoam/alphaEqnSubCycle.H @@ -19,7 +19,7 @@ if (nAlphaSubCycles > 1) !(++alphaSubCycle).end(); ) { - #include "alphaEqns.H" + #include "alphaEqn.H" rhoPhiSum += (runTime.deltaT()/totalDeltaT)*rhoPhi; } @@ -27,7 +27,7 @@ if (nAlphaSubCycles > 1) } else { - #include "alphaEqns.H" + #include "alphaEqn.H" } { diff --git a/applications/solvers/multiphase/interFoam/interMixingFoam/interMixingFoam.C b/applications/solvers/multiphase/interFoam/interMixingFoam/interMixingFoam.C index aa0e55626e..a2b92de3f9 100644 --- a/applications/solvers/multiphase/interFoam/interMixingFoam/interMixingFoam.C +++ b/applications/solvers/multiphase/interFoam/interMixingFoam/interMixingFoam.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -96,7 +96,7 @@ int main(int argc, char *argv[]) while (pimple.loop()) { #include "alphaControls.H" - #include "alphaEqnsSubCycle.H" + #include "alphaEqnSubCycle.H" mixture.correct(); diff --git a/applications/solvers/multiphase/interFoam/rhofs.H b/applications/solvers/multiphase/interFoam/rhofs.H new file mode 100644 index 0000000000..5949bf1e0a --- /dev/null +++ b/applications/solvers/multiphase/interFoam/rhofs.H @@ -0,0 +1,2 @@ +const dimensionedScalar& rho1f(rho1); +const dimensionedScalar& rho2f(rho2); diff --git a/applications/solvers/multiphase/multiphaseInterFoam/Make/options b/applications/solvers/multiphase/multiphaseInterFoam/Make/options index 99850d69be..576e7aa224 100644 --- a/applications/solvers/multiphase/multiphaseInterFoam/Make/options +++ b/applications/solvers/multiphase/multiphaseInterFoam/Make/options @@ -1,5 +1,6 @@ EXE_INC = \ -I. \ + -I../VoF \ -I../interFoam \ -ImultiphaseMixture/lnInclude \ -I$(LIB_SRC)/transportModels \ diff --git a/applications/solvers/multiphase/multiphaseInterFoam/multiphaseInterDyMFoam/Make/options b/applications/solvers/multiphase/multiphaseInterFoam/multiphaseInterDyMFoam/Make/options index 1a210c20e6..b7d051f1ca 100644 --- a/applications/solvers/multiphase/multiphaseInterFoam/multiphaseInterDyMFoam/Make/options +++ b/applications/solvers/multiphase/multiphaseInterFoam/multiphaseInterDyMFoam/Make/options @@ -1,5 +1,6 @@ EXE_INC = \ -I.. \ + -I../../VoF \ -I../../interFoam/interDyMFoam \ -I../../interFoam \ -I../multiphaseMixture/lnInclude \ diff --git a/applications/solvers/multiphase/reactingEulerFoam/interfacialCompositionModels/Make/options b/applications/solvers/multiphase/reactingEulerFoam/interfacialCompositionModels/Make/options index 3a5eb7ac71..65db644ba7 100644 --- a/applications/solvers/multiphase/reactingEulerFoam/interfacialCompositionModels/Make/options +++ b/applications/solvers/multiphase/reactingEulerFoam/interfacialCompositionModels/Make/options @@ -2,10 +2,7 @@ EXE_INC = \ -I../phaseSystems/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidMixtureProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidProperties/lnInclude \ - -I$(LIB_SRC)/thermophysicalModels/properties/solidMixtureProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/SLGThermo/lnInclude \ diff --git a/applications/solvers/multiphase/twoLiquidMixingFoam/Make/options b/applications/solvers/multiphase/twoLiquidMixingFoam/Make/options index 4dfc63419d..e9549744ce 100644 --- a/applications/solvers/multiphase/twoLiquidMixingFoam/Make/options +++ b/applications/solvers/multiphase/twoLiquidMixingFoam/Make/options @@ -1,6 +1,6 @@ EXE_INC = \ -I. \ - -I../interFoam \ + -I../VoF \ -I$(LIB_SRC)/transportModels/twoPhaseMixture/lnInclude \ -I$(LIB_SRC)/transportModels \ -I$(LIB_SRC)/transportModels/incompressible/lnInclude \ diff --git a/applications/test/Function1/Make/options b/applications/test/Function1/Make/options index af5541db76..b8e72a86c6 100644 --- a/applications/test/Function1/Make/options +++ b/applications/test/Function1/Make/options @@ -9,7 +9,6 @@ EXE_INC = \ EXE_LIBS = \ -llagrangianIntermediate \ -lradiationModels \ - -lthermophysicalFunctions \ -lregionModels \ -lfiniteVolume \ -lmeshTools \ diff --git a/applications/test/liquid/Make/options b/applications/test/liquid/Make/options index 94e250c052..a1664efd97 100644 --- a/applications/test/liquid/Make/options +++ b/applications/test/liquid/Make/options @@ -1,5 +1,3 @@ EXE_INC = \ - -I$(LIB_SRC)/thermophysicalModels/properties/liquidProperties/lnInclude \ + -I$(LIB_SRC)/thermophysicalModels/thermophysicalProperties/lnInclude \ -I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude - -EXE_LIBS = -lliquidProperties -lthermophysicalFunctions diff --git a/applications/test/thermoMixture/thermoDict b/applications/test/thermoMixture/thermoDict index 426ae0a9f3..e17e34c5e7 100644 --- a/applications/test/thermoMixture/thermoDict +++ b/applications/test/thermoMixture/thermoDict @@ -2,7 +2,6 @@ specie1 { specie { - nMoles 1; molWeight 1; } @@ -24,7 +23,6 @@ specie2 { specie { - nMoles 1; molWeight 0.5; } diff --git a/applications/utilities/miscellaneous/foamList/Make/options b/applications/utilities/miscellaneous/foamList/Make/options index 4a5dab06d6..1835b22397 100644 --- a/applications/utilities/miscellaneous/foamList/Make/options +++ b/applications/utilities/miscellaneous/foamList/Make/options @@ -15,9 +15,10 @@ EXE_LIBS = \ -lchemistryModel \ -lcoalCombustion \ -lcombustionModels \ - -lcompressibleEulerianInterfacialModels \ + -lcompressibleTransportModels \ -lcompressibleTurbulenceModels \ - -lCompressibleTwoPhaseMixtureTurbulenceModels \ + -lconversion \ + -ldecompose \ -ldecompositionMethods \ -ldistributed \ -ldistributionModels \ @@ -38,25 +39,34 @@ EXE_LIBS = \ -lfvMotionSolvers \ -lfvOptions \ -lgenericPatchFields \ + -limmiscibleIncompressibleTwoPhaseMixture \ -lincompressibleTransportModels \ -lincompressibleTurbulenceModels \ -linterfaceProperties \ -llagrangianFunctionObjects \ -llagrangianIntermediate \ + -llagrangian \ -llagrangianSpray \ -llagrangianTurbulence \ -llaminarFlameSpeedModels \ - -lliquidPropertiesFvPatchFields \ - -lliquidProperties \ + -lthermophysicalProperties \ -lmeshTools \ + -lmolecularMeasurements \ + -lmolecule \ -lODE \ + -lOpenFOAM \ + -lpairPatchAgglomeration \ -lphaseChangeTwoPhaseMixtures \ - -lphaseCompressibleTurbulenceModels \ - -lphaseTemperatureChangeTwoPhaseMixtures \ -lpotential \ -lpyrolysisModels \ -lradiationModels \ + -lrandomProcesses \ + -lreactingEulerianInterfacialCompositionModels \ + -lreactingEulerianInterfacialModels \ + -lreactingPhaseSystem \ + -lreactingTwoPhaseSystem \ -lreactionThermophysicalModels \ + -lreconstruct \ -lregionCoupled \ -lregionCoupling \ -lregionModels \ @@ -67,10 +77,10 @@ EXE_LIBS = \ -lsampling \ -lscotchDecomp \ -lsixDoFRigidBodyMotion \ - -lSloanRenumber \ + -lSLGThermo \ -lsnappyHexMesh \ -lsolidChemistryModel \ - -lsolidProperties \ + -lsolidParticle \ -lsolidSpecie \ -lsolidThermo \ -lsolverFunctionObjects \ @@ -79,9 +89,11 @@ EXE_LIBS = \ -lsurfaceFilmModels \ -lsurfMesh \ -lthermalBaffleModels \ - -lthermophysicalFunctions \ -ltopoChangerFvMesh \ - -lturbulenceModelSchemes \ + -ltriSurface \ -lturbulenceModels \ + -ltwoPhaseMixture \ + -ltwoPhaseMixtureThermo \ -ltwoPhaseProperties \ + -ltwoPhaseReactingTurbulenceModels \ -lutilityFunctionObjects diff --git a/applications/utilities/thermophysical/adiabaticFlameT/adiabaticFlameT.C b/applications/utilities/thermophysical/adiabaticFlameT/adiabaticFlameT.C index d29b262f57..8187f1fbfe 100644 --- a/applications/utilities/thermophysical/adiabaticFlameT/adiabaticFlameT.C +++ b/applications/utilities/thermophysical/adiabaticFlameT/adiabaticFlameT.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -100,28 +100,59 @@ int main(int argc, char *argv[]) scalar stoicO2 = n + m/4.0; - scalar stoicN2 = (0.79/0.21)*(n + m/4.0); + scalar stoicN2 = (0.79/0.21)*stoicO2; scalar stoicCO2 = n; scalar stoicH2O = m/2.0; - thermo fuel + thermo FUEL ( "fuel", thermo(thermoData.subDict(fuelName)) ); + Info<< "fuel " << FUEL << ';' << endl; + FUEL *= FUEL.W(); + + thermo O2 + ( + "O2", + thermo(thermoData.subDict("O2")) + ); + O2 *= O2.W(); + + thermo N2 + ( + "N2", + thermo(thermoData.subDict("N2")) + ); + N2 *= N2.W(); + + thermo CO2 + ( + "CO2", + thermo(thermoData.subDict("CO2")) + ); + CO2 *= CO2.W(); + + thermo H2O + ( + "H2O", + thermo(thermoData.subDict("H2O")) + ); + H2O *= H2O.W(); thermo oxidant ( "oxidant", - stoicO2*thermo(thermoData.subDict("O2")) - + stoicN2*thermo(thermoData.subDict("N2")) + stoicO2*O2 + + stoicN2*N2 ); + Info<< "oxidant " << (1/oxidant.Y())*oxidant << ';' << endl; dimensionedScalar stoichiometricAirFuelMassRatio ( "stoichiometricAirFuelMassRatio", dimless, - (oxidant.W()*oxidant.nMoles())/fuel.W() + oxidant.Y()/FUEL.W() ); Info<< "stoichiometricAirFuelMassRatio " @@ -141,49 +172,34 @@ int main(int argc, char *argv[]) scalar ores = max(1.0/equiv - 1.0, 0.0); scalar fburnt = 1.0 - fres; - thermo fuel - ( - "fuel", - thermo(thermoData.subDict(fuelName)) - ); - Info<< "fuel " << fuel << ';' << endl; - - thermo oxidant - ( - "oxidant", - o2*thermo(thermoData.subDict("O2")) - + n2*thermo(thermoData.subDict("N2")) - ); - Info<< "oxidant " << (1/oxidant.nMoles())*oxidant << ';' << endl; - thermo reactants ( "reactants", - fuel + oxidant + FUEL + (1.0/equiv)*oxidant ); - Info<< "reactants " << (1/reactants.nMoles())*reactants << ';' << endl; + Info<< "reactants " << (1/reactants.Y())*reactants << ';' << endl; thermo burntProducts ( "burntProducts", - + (n2 - (0.79/0.21)*ores*stoicO2)*thermo(thermoData.subDict("N2")) - + fburnt*stoicCO2*thermo(thermoData.subDict("CO2")) - + fburnt*stoicH2O*thermo(thermoData.subDict("H2O")) + + (n2 - (0.79/0.21)*ores*stoicO2)*N2 + + fburnt*stoicCO2*CO2 + + fburnt*stoicH2O*H2O ); Info<< "burntProducts " - << (1/burntProducts.nMoles())*burntProducts << ';' << endl; + << (1/burntProducts.Y())*burntProducts << ';' << endl; thermo products ( "products", - fres*fuel - + n2*thermo(thermoData.subDict("N2")) - + fburnt*stoicCO2*thermo(thermoData.subDict("CO2")) - + fburnt*stoicH2O*thermo(thermoData.subDict("H2O")) - + ores*stoicO2*thermo(thermoData.subDict("O2")) + fres*FUEL + + n2*N2 + + fburnt*stoicCO2*CO2 + + fburnt*stoicH2O*H2O + + ores*stoicO2*O2 ); - Info<< "products " << (1/products.nMoles())*products << ';' << endl; + Info<< "products " << (1/products.Y())*products << ';' << endl; scalar Tad = products.THa(reactants.Ha(P, T0), P, 1000.0); Info<< "Tad = " << Tad << nl << endl; diff --git a/applications/utilities/thermophysical/chemkinToFoam/chemkinToFoam.C b/applications/utilities/thermophysical/chemkinToFoam/chemkinToFoam.C index fa46272ea5..80affad334 100644 --- a/applications/utilities/thermophysical/chemkinToFoam/chemkinToFoam.C +++ b/applications/utilities/thermophysical/chemkinToFoam/chemkinToFoam.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -45,6 +45,9 @@ using namespace Foam; int main(int argc, char *argv[]) { + // Increase the precision of the output for JANAF coefficients + Ostream::defaultPrecision(10); + argList::validArgs.append("CHEMKINFile"); argList::validArgs.append("CHEMKINThermodynamicsFile"); argList::validArgs.append("CHEMKINTransport"); diff --git a/applications/utilities/thermophysical/equilibriumCO/equilibriumCO.C b/applications/utilities/thermophysical/equilibriumCO/equilibriumCO.C index 974b9c8549..dd06b8ee1f 100644 --- a/applications/utilities/thermophysical/equilibriumCO/equilibriumCO.C +++ b/applications/utilities/thermophysical/equilibriumCO/equilibriumCO.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -76,52 +76,44 @@ int main(int argc, char *argv[]) - scalar P = 1e5; - scalar T = 3000.0; + const scalar P = 1e5; + const scalar T = 3000.0; + + // Oxidant (mole-based) + thermo O2(thermoData.subDict("O2")); O2 *= O2.W(); + thermo N2(thermoData.subDict("N2")); N2 *= N2.W(); + + // Intermediates (mole-based) + thermo H2(thermoData.subDict("H2")); H2 *= H2.W(); + thermo OH(thermoData.subDict("OH")); OH *= OH.W(); + thermo H(thermoData.subDict("H")); H *= H.W(); + thermo O(thermoData.subDict("O")); O *= O.W(); + + // Products (mole-based) + thermo CO2(thermoData.subDict("CO2")); CO2 *= CO2.W(); + thermo H2O(thermoData.subDict("H2O")); H2O *= H2O.W(); + thermo CO(thermoData.subDict("CO")); CO *= CO.W(); SLPtrList EQreactions; EQreactions.append ( - new thermo - ( - thermo(thermoData.subDict("CO2")) - == - thermo(thermoData.subDict("CO")) - + 0.5*thermo(thermoData.subDict("O2")) - ) + new thermo(CO2 == CO + 0.5*O2) ); EQreactions.append ( - new thermo - ( - thermo(thermoData.subDict("O2")) - == - 2.0*thermo(thermoData.subDict("O")) - ) + new thermo(O2 == 2*O) ); EQreactions.append ( - new thermo - ( - thermo(thermoData.subDict("H2O")) - == - thermo(thermoData.subDict("H2")) - + 0.5*thermo(thermoData.subDict("O2")) - ) + new thermo(H2O == H2 + 0.5*O2) ); EQreactions.append ( - new thermo - ( - thermo(thermoData.subDict("H2O")) - == - thermo(thermoData.subDict("H")) - + thermo(thermoData.subDict("OH")) - ) + new thermo(H2O == H + OH) ); diff --git a/applications/utilities/thermophysical/equilibriumFlameT/equilibriumFlameT.C b/applications/utilities/thermophysical/equilibriumFlameT/equilibriumFlameT.C index b73a31f584..c2bd11fcf0 100644 --- a/applications/utilities/thermophysical/equilibriumFlameT/equilibriumFlameT.C +++ b/applications/utilities/thermophysical/equilibriumFlameT/equilibriumFlameT.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -103,25 +103,27 @@ int main(int argc, char *argv[]) Info<< nl << "Reading thermodynamic data for relevant species" << nl << endl; - // Reactants - thermo FUEL(thermoData.subDict(fuelName)); - thermo O2(thermoData.subDict("O2")); - thermo N2(thermoData.subDict("N2")); + // Reactants (mole-based) + thermo FUEL(thermoData.subDict(fuelName)); FUEL *= FUEL.W(); - // Products - thermo CO2(thermoData.subDict("CO2")); - thermo H2O(thermoData.subDict("H2O")); + // Oxidant (mole-based) + thermo O2(thermoData.subDict("O2")); O2 *= O2.W(); + thermo N2(thermoData.subDict("N2")); N2 *= N2.W(); - // Product fragments - thermo CO(thermoData.subDict("CO")); - thermo H2(thermoData.subDict("H2")); + // Intermediates (mole-based) + thermo H2(thermoData.subDict("H2")); H2 *= H2.W(); + + // Products (mole-based) + thermo CO2(thermoData.subDict("CO2")); CO2 *= CO2.W(); + thermo H2O(thermoData.subDict("H2O")); H2O *= H2O.W(); + thermo CO(thermoData.subDict("CO")); CO *= CO.W(); // Product dissociation reactions thermo CO2BreakUp ( - CO2 == CO + 0.5* O2 + CO2 == CO + 0.5*O2 ); thermo H2OBreakUp @@ -148,7 +150,7 @@ int main(int argc, char *argv[]) ( "stoichiometricAirFuelMassRatio", dimless, - (oxidant.W()*oxidant.nMoles())/FUEL.W() + oxidant.Y()/FUEL.W() ); Info<< "stoichiometricAirFuelMassRatio " @@ -212,7 +214,6 @@ int main(int argc, char *argv[]) // Iteration loop for adiabatic flame temperature for (int j=0; j<20; j++) { - if (j > 0) { co = co2* diff --git a/etc/templates/compressibleInflowOutflow/constant/thermophysicalProperties b/etc/templates/compressibleInflowOutflow/constant/thermophysicalProperties index 7930d95d1d..4f291cf1f7 100644 --- a/etc/templates/compressibleInflowOutflow/constant/thermophysicalProperties +++ b/etc/templates/compressibleInflowOutflow/constant/thermophysicalProperties @@ -30,7 +30,6 @@ mixture // air at room temperature (293 K) { specie { - nMoles 1; molWeight 28.9; } thermodynamics diff --git a/etc/templates/compressibleInflowOutflow/system/fvSchemes b/etc/templates/compressibleInflowOutflow/system/fvSchemes index 0e72d8c9eb..fd40835a48 100644 --- a/etc/templates/compressibleInflowOutflow/system/fvSchemes +++ b/etc/templates/compressibleInflowOutflow/system/fvSchemes @@ -44,9 +44,9 @@ divSchemes div(phi,e) $turbulence; div(phi,h) $turbulence; div(phi,K) $turbulence; - div(phi,Ekp) $turbulence; + div(phi,Ekp) $turbulence; - div(phid,p) bounded Gauss upwind; + div(phid,p) Gauss upwind; div((phi|interpolate(rho)),p) bounded Gauss upwind; div(((rho*nuEff)*dev2(T(grad(U))))) Gauss linear; diff --git a/etc/templates/compressibleInflowOutflow/system/fvSolution b/etc/templates/compressibleInflowOutflow/system/fvSolution index e280ad5a77..9517ab8a0a 100644 --- a/etc/templates/compressibleInflowOutflow/system/fvSolution +++ b/etc/templates/compressibleInflowOutflow/system/fvSolution @@ -43,8 +43,8 @@ SIMPLE } nNonOrthogonalCorrectors 0; - rhoMin rhoMin [ 1 -3 0 0 0 ] 0.1; - rhoMax rhoMax [ 1 -3 0 0 0 ] 1.5; + pMinFactor 0.1; + pMaxFactor 1.5; } relaxationFactors @@ -56,7 +56,7 @@ relaxationFactors } equations { - U 0.7; + U 0.7; "(e|h)" 0.7; "(k|epsilon|omega)" 0.7; } diff --git a/etc/thermoData/thermoData b/etc/thermoData/thermoData index dddc4e85f7..d7b7827e67 100644 --- a/etc/thermoData/thermoData +++ b/etc/thermoData/thermoData @@ -28,7 +28,6 @@ PF5 { specie { - nMoles 1; molWeight 125.966; } thermodynamics @@ -44,7 +43,6 @@ T-C3H5_CH3C*=CH2 { specie { - nMoles 1; molWeight 41.0733; } thermodynamics @@ -60,7 +58,6 @@ C3H8S_PropanThiol { specie { - nMoles 1; molWeight 76.1612; } thermodynamics @@ -76,7 +73,6 @@ MgS(cr) { specie { - nMoles 1; molWeight 56.376; } thermodynamics @@ -92,7 +88,6 @@ Fe(d) { specie { - nMoles 1; molWeight 55.847; } thermodynamics @@ -108,7 +103,6 @@ Bi(S) { specie { - nMoles 1; molWeight 208.98; } thermodynamics @@ -124,7 +118,6 @@ C2H2_Vinylidene { specie { - nMoles 1; molWeight 26.0382; } thermodynamics @@ -140,7 +133,6 @@ Pb- { specie { - nMoles 1; molWeight 207.191; } thermodynamics @@ -156,7 +148,6 @@ GeCl4 { specie { - nMoles 1; molWeight 214.402; } thermodynamics @@ -172,7 +163,6 @@ C7H15_n-heptyl { specie { - nMoles 1; molWeight 99.1976; } thermodynamics @@ -188,7 +178,6 @@ C17H33O2_C16-Rad { specie { - nMoles 1; molWeight 269.451; } thermodynamics @@ -204,7 +193,6 @@ C4H9O_T_butoxy_r { specie { - nMoles 1; molWeight 73.1157; } thermodynamics @@ -220,7 +208,6 @@ C2H2O4_Oxalic_ac { specie { - nMoles 1; molWeight 90.0358; } thermodynamics @@ -236,7 +223,6 @@ Fe2O3(S) { specie { - nMoles 1; molWeight 159.692; } thermodynamics @@ -252,7 +238,6 @@ s-*CH2NH2 { specie { - nMoles 1; molWeight 30.0497; } thermodynamics @@ -268,7 +253,6 @@ C7H7+__C6H5CH2*+ { specie { - nMoles 1; molWeight 91.1333; } thermodynamics @@ -284,7 +268,6 @@ S(L) { specie { - nMoles 1; molWeight 320.64; } thermodynamics @@ -300,7 +283,6 @@ C5H4__1,2,4-cycl { specie { - nMoles 1; molWeight 64.0876; } thermodynamics @@ -316,7 +298,6 @@ PF2- { specie { - nMoles 1; molWeight 68.9711; } thermodynamics @@ -332,7 +313,6 @@ Br_Bromine_atom { specie { - nMoles 1; molWeight 79.9009; } thermodynamics @@ -348,7 +328,6 @@ C6H3Cl3O_linear { specie { - nMoles 1; molWeight 197.449; } thermodynamics @@ -364,7 +343,6 @@ C4H5+_CH3CC=CH2*+ { specie { - nMoles 1; molWeight 53.0839; } thermodynamics @@ -380,7 +358,6 @@ C4H9O_i-butoxy_r { specie { - nMoles 1; molWeight 73.1157; } thermodynamics @@ -396,7 +373,6 @@ C10H18_Bicypentyl { specie { - nMoles 1; molWeight 138.255; } thermodynamics @@ -412,7 +388,6 @@ CDO { specie { - nMoles 1; molWeight 30.0247; } thermodynamics @@ -428,7 +403,6 @@ P-CHLOROPHENYL { specie { - nMoles 1; molWeight 111.552; } thermodynamics @@ -444,7 +418,6 @@ Ni3S4(cr) { specie { - nMoles 1; molWeight 304.386; } thermodynamics @@ -460,7 +433,6 @@ C2HBr2_Radical { specie { - nMoles 1; molWeight 184.832; } thermodynamics @@ -476,7 +448,6 @@ NOO-___anion { specie { - nMoles 1; molWeight 46.006; } thermodynamics @@ -492,7 +463,6 @@ C10H21,n-decyl { specie { - nMoles 1; molWeight 141.279; } thermodynamics @@ -508,7 +478,6 @@ H2 { specie { - nMoles 1; molWeight 2.01594; } thermodynamics @@ -524,7 +493,6 @@ F2O-__FOF- { specie { - nMoles 1; molWeight 53.9967; } thermodynamics @@ -540,7 +508,6 @@ CCl { specie { - nMoles 1; molWeight 47.4642; } thermodynamics @@ -556,7 +523,6 @@ AlCl+ { specie { - nMoles 1; molWeight 62.434; } thermodynamics @@ -572,7 +538,6 @@ C20H36O2_EtLinolea { specie { - nMoles 1; molWeight 308.509; } thermodynamics @@ -588,7 +553,6 @@ Cl2O__Cl-O-Cl { specie { - nMoles 1; molWeight 86.9054; } thermodynamics @@ -604,7 +568,6 @@ C6H8O_3,4DiMeFuran { specie { - nMoles 1; molWeight 96.1301; } thermodynamics @@ -620,7 +583,6 @@ NH4ClO4(II) { specie { - nMoles 1; molWeight 117.489; } thermodynamics @@ -636,7 +598,6 @@ C5H12O_3-Pentanol { specie { - nMoles 1; molWeight 88.1508; } thermodynamics @@ -652,7 +613,6 @@ C14H12_t-Stilbene { specie { - nMoles 1; molWeight 180.252; } thermodynamics @@ -668,7 +628,6 @@ K(L) { specie { - nMoles 1; molWeight 39.102; } thermodynamics @@ -684,7 +643,6 @@ C3H7NO2_Nitropro { specie { - nMoles 1; molWeight 89.0947; } thermodynamics @@ -700,7 +658,6 @@ C3H6S__THIETHANE { specie { - nMoles 1; molWeight 74.1453; } thermodynamics @@ -716,7 +673,6 @@ CH3NH-_radical_a { specie { - nMoles 1; molWeight 30.0503; } thermodynamics @@ -732,7 +688,6 @@ C9H7_INDENYL_RAD { specie { - nMoles 1; molWeight 115.156; } thermodynamics @@ -748,7 +703,6 @@ PbBr4 { specie { - nMoles 1; molWeight 526.794; } thermodynamics @@ -764,7 +718,6 @@ C3N2O__NCO-CO-CN { specie { - nMoles 1; molWeight 80.0463; } thermodynamics @@ -780,7 +733,6 @@ C6H14O_1-hexanol { specie { - nMoles 1; molWeight 102.178; } thermodynamics @@ -796,7 +748,6 @@ C17H31O2_Palmitole { specie { - nMoles 1; molWeight 267.435; } thermodynamics @@ -812,7 +763,6 @@ C2H5NO3_EtNitrate { specie { - nMoles 1; molWeight 91.067; } thermodynamics @@ -828,7 +778,6 @@ Bi2O3_O=Bi-O-Bi=O { specie { - nMoles 1; molWeight 465.958; } thermodynamics @@ -844,7 +793,6 @@ C4H6O2_MeAcrylat { specie { - nMoles 1; molWeight 86.0912; } thermodynamics @@ -860,7 +808,6 @@ C8H9+_1,3MeC6H4CH2 { specie { - nMoles 1; molWeight 105.16; } thermodynamics @@ -876,7 +823,6 @@ C2H2I2_trans { specie { - nMoles 1; molWeight 279.847; } thermodynamics @@ -892,7 +838,6 @@ C60 { specie { - nMoles 1; molWeight 720.669; } thermodynamics @@ -908,7 +853,6 @@ HCl { specie { - nMoles 1; molWeight 36.461; } thermodynamics @@ -924,7 +868,6 @@ C10H21_3by4-decyl { specie { - nMoles 1; molWeight 141.279; } thermodynamics @@ -940,7 +883,6 @@ CH2F { specie { - nMoles 1; molWeight 33.0255; } thermodynamics @@ -956,7 +898,6 @@ HNOH_cis__ATcT_C { specie { - nMoles 1; molWeight 32.022; } thermodynamics @@ -972,7 +913,6 @@ NH2CH2C(O)OH { specie { - nMoles 1; molWeight 75.0677; } thermodynamics @@ -988,7 +928,6 @@ HNO2_equil__ATcT { specie { - nMoles 1; molWeight 47.0135; } thermodynamics @@ -1004,7 +943,6 @@ FeCl3(L) { specie { - nMoles 1; molWeight 162.206; } thermodynamics @@ -1020,7 +958,6 @@ C3H2Br2__1,3_Dib { specie { - nMoles 1; molWeight 197.851; } thermodynamics @@ -1036,7 +973,6 @@ C4H8N8O8_HMX { specie { - nMoles 1; molWeight 296.157; } thermodynamics @@ -1052,7 +988,6 @@ SnCl4 { specie { - nMoles 1; molWeight 260.502; } thermodynamics @@ -1068,7 +1003,6 @@ C6H11_2M-1ENE-5YL { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -1084,7 +1018,6 @@ C5H2Cl3_VinAllenyl { specie { - nMoles 1; molWeight 168.431; } thermodynamics @@ -1100,7 +1033,6 @@ PS { specie { - nMoles 1; molWeight 63.0378; } thermodynamics @@ -1116,7 +1048,6 @@ BCl3 { specie { - nMoles 1; molWeight 117.17; } thermodynamics @@ -1132,7 +1063,6 @@ C2H4F2__HFC-152a { specie { - nMoles 1; molWeight 66.051; } thermodynamics @@ -1148,7 +1078,6 @@ MgF { specie { - nMoles 1; molWeight 43.3104; } thermodynamics @@ -1164,7 +1093,6 @@ BO- { specie { - nMoles 1; molWeight 26.8109; } thermodynamics @@ -1180,7 +1108,6 @@ C15H30___1-penta { specie { - nMoles 1; molWeight 210.406; } thermodynamics @@ -1196,7 +1123,6 @@ B2O3 { specie { - nMoles 1; molWeight 69.6202; } thermodynamics @@ -1212,7 +1138,6 @@ s-1-C10H7-C*=CH2 { specie { - nMoles 1; molWeight 153.206; } thermodynamics @@ -1228,7 +1153,6 @@ CS { specie { - nMoles 1; molWeight 44.0752; } thermodynamics @@ -1244,7 +1168,6 @@ C5H11OH__1-penta { specie { - nMoles 1; molWeight 88.1508; } thermodynamics @@ -1260,7 +1183,6 @@ H2NN+_Isodiazene+ { specie { - nMoles 1; molWeight 30.0288; } thermodynamics @@ -1276,7 +1198,6 @@ C+ { specie { - nMoles 1; molWeight 12.0106; } thermodynamics @@ -1292,7 +1213,6 @@ C10H10_2-meIndene { specie { - nMoles 1; molWeight 130.191; } thermodynamics @@ -1308,7 +1228,6 @@ C7H16O_neo-C7H16O { specie { - nMoles 1; molWeight 116.205; } thermodynamics @@ -1324,7 +1243,6 @@ C6H5F+__Cation { specie { - nMoles 1; molWeight 96.1046; } thermodynamics @@ -1340,7 +1258,6 @@ N2H- { specie { - nMoles 1; molWeight 29.0219; } thermodynamics @@ -1356,7 +1273,6 @@ C6H10_1,3-Hexadien { specie { - nMoles 1; molWeight 82.1466; } thermodynamics @@ -1372,7 +1288,6 @@ C9H17_1-nonenyl-4 { specie { - nMoles 1; molWeight 125.236; } thermodynamics @@ -1388,7 +1303,6 @@ C10H7-CCH { specie { - nMoles 1; molWeight 152.198; } thermodynamics @@ -1404,7 +1318,6 @@ C2H4O2_HG(O)OCH3 { specie { - nMoles 1; molWeight 60.053; } thermodynamics @@ -1420,7 +1333,6 @@ B3O3Cl3 { specie { - nMoles 1; molWeight 186.79; } thermodynamics @@ -1436,7 +1348,6 @@ C3Cl4_PerClAllene { specie { - nMoles 1; molWeight 177.845; } thermodynamics @@ -1452,7 +1363,6 @@ Al2O3(L) { specie { - nMoles 1; molWeight 101.961; } thermodynamics @@ -1468,7 +1378,6 @@ C13H10__Fluorene { specie { - nMoles 1; molWeight 166.225; } thermodynamics @@ -1484,7 +1393,6 @@ C5H9N__Cy { specie { - nMoles 1; molWeight 83.1342; } thermodynamics @@ -1500,7 +1408,6 @@ C6H4Cl2_p-Clbenzen { specie { - nMoles 1; molWeight 147.005; } thermodynamics @@ -1516,7 +1423,6 @@ NITRO-BENZENE { specie { - nMoles 1; molWeight 123.112; } thermodynamics @@ -1532,7 +1438,6 @@ C6H5OH,phenol { specie { - nMoles 1; molWeight 94.1141; } thermodynamics @@ -1548,7 +1453,6 @@ C3Br3_1,2,3_CyRad { specie { - nMoles 1; molWeight 275.736; } thermodynamics @@ -1564,7 +1468,6 @@ s-*CH2NO2 { specie { - nMoles 1; molWeight 60.0326; } thermodynamics @@ -1580,7 +1483,6 @@ C2Cl3F3_FC-113A { specie { - nMoles 1; molWeight 187.377; } thermodynamics @@ -1596,7 +1498,6 @@ C12H9Cl { specie { - nMoles 1; molWeight 188.659; } thermodynamics @@ -1612,7 +1513,6 @@ CH3-O-C(O)-NH2 { specie { - nMoles 1; molWeight 75.0677; } thermodynamics @@ -1628,7 +1528,6 @@ C18H31O2_Linoleate { specie { - nMoles 1; molWeight 279.447; } thermodynamics @@ -1644,7 +1543,6 @@ C6H8O_2,5DiMeFuran { specie { - nMoles 1; molWeight 96.1301; } thermodynamics @@ -1660,7 +1558,6 @@ C8H7_C6H4CH=CH2 { specie { - nMoles 1; molWeight 103.145; } thermodynamics @@ -1676,7 +1573,6 @@ MgClF { specie { - nMoles 1; molWeight 78.7634; } thermodynamics @@ -1692,7 +1588,6 @@ C16H10_Pyrene { specie { - nMoles 1; molWeight 202.258; } thermodynamics @@ -1708,7 +1603,6 @@ SiO2(a-qz) { specie { - nMoles 1; molWeight 60.0848; } thermodynamics @@ -1724,7 +1618,6 @@ s-1-C4H8__1-buten { specie { - nMoles 1; molWeight 56.1084; } thermodynamics @@ -1740,7 +1633,6 @@ C4H6__1,3-butadien { specie { - nMoles 1; molWeight 54.0924; } thermodynamics @@ -1756,7 +1648,6 @@ s-1,2-C6H4_BENZYNE { specie { - nMoles 1; molWeight 76.0988; } thermodynamics @@ -1772,7 +1663,6 @@ C5H10O2_EtPropanoa { specie { - nMoles 1; molWeight 102.134; } thermodynamics @@ -1788,7 +1678,6 @@ C14H14_Bibenzyl { specie { - nMoles 1; molWeight 182.268; } thermodynamics @@ -1804,7 +1693,6 @@ OS(liq) { specie { - nMoles 1; molWeight 190.2; } thermodynamics @@ -1820,7 +1708,6 @@ CH2NH+_MethaneIm { specie { - nMoles 1; molWeight 29.0412; } thermodynamics @@ -1836,7 +1723,6 @@ HS2_anharmonic { specie { - nMoles 1; molWeight 65.136; } thermodynamics @@ -1852,7 +1738,6 @@ CH2__EQUILIBRIUM { specie { - nMoles 1; molWeight 14.0271; } thermodynamics @@ -1868,7 +1753,6 @@ CNH2__triradical { specie { - nMoles 1; molWeight 28.0338; } thermodynamics @@ -1884,7 +1768,6 @@ MgSiO3(I) { specie { - nMoles 1; molWeight 100.396; } thermodynamics @@ -1900,7 +1783,6 @@ C4H7O__*(CH2)3CHO { specie { - nMoles 1; molWeight 71.0998; } thermodynamics @@ -1916,7 +1798,6 @@ HClO3 { specie { - nMoles 1; molWeight 84.4592; } thermodynamics @@ -1932,7 +1813,6 @@ C2H3F3__FC-143A { specie { - nMoles 1; molWeight 84.0414; } thermodynamics @@ -1948,7 +1828,6 @@ C5H10__2MB-1-ene { specie { - nMoles 1; molWeight 70.1355; } thermodynamics @@ -1964,7 +1843,6 @@ C2H3O2_HOCHCH=O { specie { - nMoles 1; molWeight 59.045; } thermodynamics @@ -1980,7 +1858,6 @@ C4H6__1,2-butadi { specie { - nMoles 1; molWeight 54.0924; } thermodynamics @@ -1996,7 +1873,6 @@ CuCl { specie { - nMoles 1; molWeight 98.993; } thermodynamics @@ -2012,7 +1888,6 @@ SO- { specie { - nMoles 1; molWeight 48.0639; } thermodynamics @@ -2028,7 +1903,6 @@ PbCl2 { specie { - nMoles 1; molWeight 278.096; } thermodynamics @@ -2044,7 +1918,6 @@ C12H23O2__7,9 { specie { - nMoles 1; molWeight 199.316; } thermodynamics @@ -2060,7 +1933,6 @@ Fe3O4(S)_Solid-B { specie { - nMoles 1; molWeight 231.539; } thermodynamics @@ -2076,7 +1948,6 @@ C2_triplet { specie { - nMoles 1; molWeight 24.0223; } thermodynamics @@ -2092,7 +1963,6 @@ Zr+ { specie { - nMoles 1; molWeight 91.2195; } thermodynamics @@ -2108,7 +1978,6 @@ SF2+ { specie { - nMoles 1; molWeight 70.0603; } thermodynamics @@ -2124,7 +1993,6 @@ PETN___Solid { specie { - nMoles 1; molWeight 316.139; } thermodynamics @@ -2140,7 +2008,6 @@ C3H3O__CH2=CHC*O { specie { - nMoles 1; molWeight 55.0568; } thermodynamics @@ -2156,7 +2023,6 @@ SB(CH3)2 { specie { - nMoles 1; molWeight 151.82; } thermodynamics @@ -2172,7 +2038,6 @@ BF2Cl { specie { - nMoles 1; molWeight 84.2608; } thermodynamics @@ -2188,7 +2053,6 @@ C2N2_Isocyanogen { specie { - nMoles 1; molWeight 52.0357; } thermodynamics @@ -2204,7 +2068,6 @@ Sb(OH)2 { specie { - nMoles 1; molWeight 155.765; } thermodynamics @@ -2220,7 +2083,6 @@ MgS(L) { specie { - nMoles 1; molWeight 56.376; } thermodynamics @@ -2236,7 +2098,6 @@ C4H6O2_Crotonic_ac { specie { - nMoles 1; molWeight 86.0912; } thermodynamics @@ -2252,7 +2113,6 @@ BOCl { specie { - nMoles 1; molWeight 62.2634; } thermodynamics @@ -2268,7 +2128,6 @@ H { specie { - nMoles 1; molWeight 1.00797; } thermodynamics @@ -2284,7 +2143,6 @@ HNNH+_Trans { specie { - nMoles 1; molWeight 30.0288; } thermodynamics @@ -2300,7 +2158,6 @@ s-*CH2NH2+ { specie { - nMoles 1; molWeight 30.0492; } thermodynamics @@ -2316,7 +2173,6 @@ PbF { specie { - nMoles 1; molWeight 226.188; } thermodynamics @@ -2332,7 +2188,6 @@ C6H12_4MP-2en_tran { specie { - nMoles 1; molWeight 84.1625; } thermodynamics @@ -2348,7 +2203,6 @@ CHBr2F__FC-23 { specie { - nMoles 1; molWeight 191.819; } thermodynamics @@ -2364,7 +2218,6 @@ C8H5_HCC-CH=CH-C { specie { - nMoles 1; molWeight 101.129; } thermodynamics @@ -2380,7 +2233,6 @@ C5H11,pentyl { specie { - nMoles 1; molWeight 71.1434; } thermodynamics @@ -2396,7 +2248,6 @@ AlBr2 { specie { - nMoles 1; molWeight 186.783; } thermodynamics @@ -2412,7 +2263,6 @@ F+ { specie { - nMoles 1; molWeight 18.9979; } thermodynamics @@ -2428,7 +2278,6 @@ CHD2NO2 { specie { - nMoles 1; molWeight 63.0528; } thermodynamics @@ -2444,7 +2293,6 @@ o-C6H4I2 { specie { - nMoles 1; molWeight 329.908; } thermodynamics @@ -2460,7 +2308,6 @@ HS2__RRHO { specie { - nMoles 1; molWeight 65.136; } thermodynamics @@ -2476,7 +2323,6 @@ Al { specie { - nMoles 1; molWeight 26.9815; } thermodynamics @@ -2492,7 +2338,6 @@ N2H2_cis { specie { - nMoles 1; molWeight 30.0293; } thermodynamics @@ -2508,7 +2353,6 @@ O4_cyclo { specie { - nMoles 1; molWeight 63.9976; } thermodynamics @@ -2524,7 +2368,6 @@ BrI { specie { - nMoles 1; molWeight 206.805; } thermodynamics @@ -2540,7 +2383,6 @@ C4H9_t-butyl { specie { - nMoles 1; molWeight 57.1163; } thermodynamics @@ -2556,7 +2398,6 @@ ND3 { specie { - nMoles 1; molWeight 20.049; } thermodynamics @@ -2572,7 +2413,6 @@ CF2- { specie { - nMoles 1; molWeight 50.0085; } thermodynamics @@ -2588,7 +2428,6 @@ Ge(S) { specie { - nMoles 1; molWeight 72.59; } thermodynamics @@ -2604,7 +2443,6 @@ C5H7_1,3-diene-5yl { specie { - nMoles 1; molWeight 67.1115; } thermodynamics @@ -2620,7 +2458,6 @@ C9H12__C(CH=CH2)4 { specie { - nMoles 1; molWeight 120.196; } thermodynamics @@ -2636,7 +2473,6 @@ C2F5___PentaFluo { specie { - nMoles 1; molWeight 119.014; } thermodynamics @@ -2652,7 +2488,6 @@ C5H8O_1-C5H7-3-OH { specie { - nMoles 1; molWeight 84.1189; } thermodynamics @@ -2668,7 +2503,6 @@ PH2- { specie { - nMoles 1; molWeight 32.9903; } thermodynamics @@ -2684,7 +2518,6 @@ C12H5O3Cl4_DOH2 { specie { - nMoles 1; molWeight 338.984; } thermodynamics @@ -2700,7 +2533,6 @@ C2H5O__CH3CH2O* { specie { - nMoles 1; molWeight 45.0616; } thermodynamics @@ -2716,7 +2548,6 @@ C22H44O2_Behenic { specie { - nMoles 1; molWeight 340.595; } thermodynamics @@ -2732,7 +2563,6 @@ Al2 { specie { - nMoles 1; molWeight 53.963; } thermodynamics @@ -2748,7 +2578,6 @@ NaO2(L) { specie { - nMoles 1; molWeight 54.9886; } thermodynamics @@ -2764,7 +2593,6 @@ SiO2(b-crt) { specie { - nMoles 1; molWeight 60.0848; } thermodynamics @@ -2780,7 +2608,6 @@ C2Cl2F2_1,2-trans { specie { - nMoles 1; molWeight 132.925; } thermodynamics @@ -2796,7 +2623,6 @@ C6H5_FULVENYL_RA { specie { - nMoles 1; molWeight 77.1068; } thermodynamics @@ -2812,7 +2638,6 @@ C7H8O2__Guaiacol { specie { - nMoles 1; molWeight 124.141; } thermodynamics @@ -2828,7 +2653,6 @@ MnO_(L) { specie { - nMoles 1; molWeight 70.9374; } thermodynamics @@ -2844,7 +2668,6 @@ C3F8_FC-218 { specie { - nMoles 1; molWeight 188.021; } thermodynamics @@ -2860,7 +2683,6 @@ MgF+ { specie { - nMoles 1; molWeight 43.3099; } thermodynamics @@ -2876,7 +2698,6 @@ C12H4O2Cl4__2378 { specie { - nMoles 1; molWeight 321.976; } thermodynamics @@ -2892,7 +2713,6 @@ C2D6O_dimeether { specie { - nMoles 1; molWeight 52.1063; } thermodynamics @@ -2908,7 +2728,6 @@ C16H29O2_paloleR { specie { - nMoles 1; molWeight 253.408; } thermodynamics @@ -2924,7 +2743,6 @@ N2H { specie { - nMoles 1; molWeight 29.0214; } thermodynamics @@ -2940,7 +2758,6 @@ CH(NO2)3 { specie { - nMoles 1; molWeight 151.036; } thermodynamics @@ -2956,7 +2773,6 @@ S6 { specie { - nMoles 1; molWeight 192.384; } thermodynamics @@ -2972,7 +2788,6 @@ C14H28___1-tetra { specie { - nMoles 1; molWeight 196.379; } thermodynamics @@ -2988,7 +2803,6 @@ H2NN-_Isodiazene- { specie { - nMoles 1; molWeight 30.0299; } thermodynamics @@ -3004,7 +2818,6 @@ GeS2_linear___HF { specie { - nMoles 1; molWeight 136.718; } thermodynamics @@ -3020,7 +2833,6 @@ P2H4 { specie { - nMoles 1; molWeight 65.9795; } thermodynamics @@ -3036,7 +2848,6 @@ C12_linear_singlet { specie { - nMoles 1; molWeight 144.134; } thermodynamics @@ -3052,7 +2863,6 @@ HCNO+_Fulminic_cat { specie { - nMoles 1; molWeight 43.0252; } thermodynamics @@ -3068,7 +2878,6 @@ CH3Cl { specie { - nMoles 1; molWeight 50.4881; } thermodynamics @@ -3084,7 +2893,6 @@ Ni- { specie { - nMoles 1; molWeight 58.7105; } thermodynamics @@ -3100,7 +2908,6 @@ F2O2__F-O-O-F { specie { - nMoles 1; molWeight 69.9956; } thermodynamics @@ -3116,7 +2923,6 @@ C10H14__C5H7-C5H7 { specie { - nMoles 1; molWeight 134.223; } thermodynamics @@ -3132,7 +2938,6 @@ H3PO__HOPH2 { specie { - nMoles 1; molWeight 49.9971; } thermodynamics @@ -3148,7 +2953,6 @@ Mg(L) { specie { - nMoles 1; molWeight 24.312; } thermodynamics @@ -3164,7 +2968,6 @@ C3F3__PerFOroargyl { specie { - nMoles 1; molWeight 93.0286; } thermodynamics @@ -3180,7 +2983,6 @@ Mo(L) { specie { - nMoles 1; molWeight 95.94; } thermodynamics @@ -3196,7 +2998,6 @@ CH2N2O__H2C=N-N=O { specie { - nMoles 1; molWeight 58.0399; } thermodynamics @@ -3212,7 +3013,6 @@ C8H18(L)_isooctane { specie { - nMoles 1; molWeight 114.233; } thermodynamics @@ -3228,7 +3028,6 @@ CBrCl2F___11B1 { specie { - nMoles 1; molWeight 181.816; } thermodynamics @@ -3244,7 +3043,6 @@ N2O5 { specie { - nMoles 1; molWeight 108.01; } thermodynamics @@ -3260,7 +3058,6 @@ H2SO4 { specie { - nMoles 1; molWeight 98.0775; } thermodynamics @@ -3276,7 +3073,6 @@ C2H4O2_acetaldeh { specie { - nMoles 1; molWeight 60.053; } thermodynamics @@ -3292,7 +3088,6 @@ FeS(L) { specie { - nMoles 1; molWeight 87.911; } thermodynamics @@ -3308,7 +3103,6 @@ C7H10_24C5H4(CH3)2 { specie { - nMoles 1; molWeight 94.1578; } thermodynamics @@ -3324,7 +3118,6 @@ CHF__singlet { specie { - nMoles 1; molWeight 32.0175; } thermodynamics @@ -3340,7 +3133,6 @@ C6H2 { specie { - nMoles 1; molWeight 74.0828; } thermodynamics @@ -3356,7 +3148,6 @@ SbF { specie { - nMoles 1; molWeight 140.748; } thermodynamics @@ -3372,7 +3163,6 @@ C2D4O_Acetaldehy { specie { - nMoles 1; molWeight 48.0781; } thermodynamics @@ -3388,7 +3178,6 @@ C8H8___1,3,5,7_Cy { specie { - nMoles 1; molWeight 104.153; } thermodynamics @@ -3404,7 +3193,6 @@ C4H5O2_MeAcrylatR { specie { - nMoles 1; molWeight 85.0833; } thermodynamics @@ -3420,7 +3208,6 @@ B2O { specie { - nMoles 1; molWeight 37.6214; } thermodynamics @@ -3436,7 +3223,6 @@ C8H6S__Benzothyo { specie { - nMoles 1; molWeight 134.201; } thermodynamics @@ -3452,7 +3238,6 @@ Si+ { specie { - nMoles 1; molWeight 28.0855; } thermodynamics @@ -3468,7 +3253,6 @@ SiCl4 { specie { - nMoles 1; molWeight 169.898; } thermodynamics @@ -3484,7 +3268,6 @@ NO2-cyclo_N(OO)- { specie { - nMoles 1; molWeight 46.006; } thermodynamics @@ -3500,7 +3283,6 @@ SiO2(b-qz) { specie { - nMoles 1; molWeight 60.0848; } thermodynamics @@ -3516,7 +3298,6 @@ FeCl2(S) { specie { - nMoles 1; molWeight 126.753; } thermodynamics @@ -3532,7 +3313,6 @@ C18H32O2_Linoleic { specie { - nMoles 1; molWeight 280.455; } thermodynamics @@ -3548,7 +3328,6 @@ N3 { specie { - nMoles 1; molWeight 42.0201; } thermodynamics @@ -3564,7 +3343,6 @@ CH4O2__CH3OOH { specie { - nMoles 1; molWeight 48.0418; } thermodynamics @@ -3580,7 +3358,6 @@ CBr2Cl2 { specie { - nMoles 1; molWeight 242.719; } thermodynamics @@ -3596,7 +3373,6 @@ PN { specie { - nMoles 1; molWeight 44.9805; } thermodynamics @@ -3612,7 +3388,6 @@ C4H4N2_PYRIMIDINE { specie { - nMoles 1; molWeight 80.0899; } thermodynamics @@ -3628,7 +3403,6 @@ C3Br3_Allene_Rad. { specie { - nMoles 1; molWeight 275.736; } thermodynamics @@ -3644,7 +3418,6 @@ BiO { specie { - nMoles 1; molWeight 224.979; } thermodynamics @@ -3660,7 +3433,6 @@ H2O+ { specie { - nMoles 1; molWeight 18.0148; } thermodynamics @@ -3676,7 +3448,6 @@ Fe2Cl6 { specie { - nMoles 1; molWeight 324.412; } thermodynamics @@ -3692,7 +3463,6 @@ CHBr3_Bromoform { specie { - nMoles 1; molWeight 252.722; } thermodynamics @@ -3708,7 +3478,6 @@ BI2 { specie { - nMoles 1; molWeight 264.62; } thermodynamics @@ -3724,7 +3493,6 @@ C2HClF_1,1-ClF { specie { - nMoles 1; molWeight 79.4817; } thermodynamics @@ -3740,7 +3508,6 @@ Mg2F4 { specie { - nMoles 1; molWeight 124.618; } thermodynamics @@ -3756,7 +3523,6 @@ C6H2Cl3O_RAD { specie { - nMoles 1; molWeight 196.441; } thermodynamics @@ -3772,7 +3538,6 @@ I2O__I-I-O { specie { - nMoles 1; molWeight 269.808; } thermodynamics @@ -3788,7 +3553,6 @@ N2H3___Rad. { specie { - nMoles 1; molWeight 31.0373; } thermodynamics @@ -3804,7 +3568,6 @@ BiF2 { specie { - nMoles 1; molWeight 246.977; } thermodynamics @@ -3820,7 +3583,6 @@ AlH3(a)_hexagonal { specie { - nMoles 1; molWeight 30.0054; } thermodynamics @@ -3836,7 +3598,6 @@ C6H9_c_CyHexenyl-3 { specie { - nMoles 1; molWeight 81.1386; } thermodynamics @@ -3852,7 +3613,6 @@ C9_linear_biradi { specie { - nMoles 1; molWeight 108.1; } thermodynamics @@ -3868,7 +3628,6 @@ P+ { specie { - nMoles 1; molWeight 30.9733; } thermodynamics @@ -3884,7 +3643,6 @@ CH3N3_MethylAzyd { specie { - nMoles 1; molWeight 57.0552; } thermodynamics @@ -3900,7 +3658,6 @@ BBr { specie { - nMoles 1; molWeight 90.7119; } thermodynamics @@ -3916,7 +3673,6 @@ C7H7_Cyheptatrien { specie { - nMoles 1; molWeight 91.1338; } thermodynamics @@ -3932,7 +3688,6 @@ MgH2(b) { specie { - nMoles 1; molWeight 26.3279; } thermodynamics @@ -3948,7 +3703,6 @@ n-C20H42_Eicosane { specie { - nMoles 1; molWeight 282.558; } thermodynamics @@ -3964,7 +3718,6 @@ FeS(a) { specie { - nMoles 1; molWeight 87.911; } thermodynamics @@ -3980,7 +3733,6 @@ RDX_Solid_293-47 { specie { - nMoles 1; molWeight 222.118; } thermodynamics @@ -3996,7 +3748,6 @@ I { specie { - nMoles 1; molWeight 126.904; } thermodynamics @@ -4012,7 +3763,6 @@ C2H5O__CH3-O-CH2 { specie { - nMoles 1; molWeight 45.0616; } thermodynamics @@ -4028,7 +3778,6 @@ C8H12_3,6-Dimeth { specie { - nMoles 1; molWeight 108.185; } thermodynamics @@ -4044,7 +3793,6 @@ CCl2F-CHF2 { specie { - nMoles 1; molWeight 152.931; } thermodynamics @@ -4060,7 +3808,6 @@ C4H8S2_1,4_Dithi { specie { - nMoles 1; molWeight 120.236; } thermodynamics @@ -4076,7 +3823,6 @@ C6H5OO_peroxy_rad { specie { - nMoles 1; molWeight 109.106; } thermodynamics @@ -4092,7 +3838,6 @@ CH3OO-__anion { specie { - nMoles 1; molWeight 47.0344; } thermodynamics @@ -4108,7 +3853,6 @@ CH3-CHBr2 { specie { - nMoles 1; molWeight 187.856; } thermodynamics @@ -4124,7 +3868,6 @@ H3O+ { specie { - nMoles 1; molWeight 19.0228; } thermodynamics @@ -4140,7 +3883,6 @@ C3HBr2*1,1-Radical { specie { - nMoles 1; molWeight 196.843; } thermodynamics @@ -4156,7 +3898,6 @@ C2Br2F4__CBrF2-C { specie { - nMoles 1; molWeight 259.818; } thermodynamics @@ -4172,7 +3913,6 @@ C7H8O_CRESOL { specie { - nMoles 1; molWeight 108.141; } thermodynamics @@ -4188,7 +3928,6 @@ FO3F { specie { - nMoles 1; molWeight 85.995; } thermodynamics @@ -4204,7 +3943,6 @@ CH3Br+_cation { specie { - nMoles 1; molWeight 94.9354; } thermodynamics @@ -4220,7 +3958,6 @@ C3H6O__C2H3-O-CH3 { specie { - nMoles 1; molWeight 58.0807; } thermodynamics @@ -4236,7 +3973,6 @@ Ca+ { specie { - nMoles 1; molWeight 40.0795; } thermodynamics @@ -4252,7 +3988,6 @@ FeCl2 { specie { - nMoles 1; molWeight 126.753; } thermodynamics @@ -4268,7 +4003,6 @@ C12H8_Acenaphtyl { specie { - nMoles 1; molWeight 152.198; } thermodynamics @@ -4284,7 +4018,6 @@ PF3Cl2 { specie { - nMoles 1; molWeight 158.875; } thermodynamics @@ -4300,7 +4033,6 @@ Mg2 { specie { - nMoles 1; molWeight 48.624; } thermodynamics @@ -4316,7 +4048,6 @@ O2_singlet { specie { - nMoles 1; molWeight 31.9988; } thermodynamics @@ -4332,7 +4063,6 @@ AlF+ { specie { - nMoles 1; molWeight 45.9794; } thermodynamics @@ -4348,7 +4078,6 @@ B2 { specie { - nMoles 1; molWeight 21.622; } thermodynamics @@ -4364,7 +4093,6 @@ C6H4ClO_o-Cl-pheno { specie { - nMoles 1; molWeight 127.551; } thermodynamics @@ -4380,7 +4108,6 @@ HPO2__HOPO { specie { - nMoles 1; molWeight 63.9806; } thermodynamics @@ -4396,7 +4123,6 @@ CNO { specie { - nMoles 1; molWeight 42.0173; } thermodynamics @@ -4412,7 +4138,6 @@ SB(l) { specie { - nMoles 1; molWeight 0; } thermodynamics @@ -4428,7 +4153,6 @@ CH3Br { specie { - nMoles 1; molWeight 94.936; } thermodynamics @@ -4444,7 +4168,6 @@ DO2- { specie { - nMoles 1; molWeight 34.0134; } thermodynamics @@ -4460,7 +4183,6 @@ CH4-__Anion { specie { - nMoles 1; molWeight 16.0436; } thermodynamics @@ -4476,7 +4198,6 @@ BH5 { specie { - nMoles 1; molWeight 15.8509; } thermodynamics @@ -4492,7 +4213,6 @@ C3F4__PerFAllene { specie { - nMoles 1; molWeight 112.027; } thermodynamics @@ -4508,7 +4228,6 @@ C2F { specie { - nMoles 1; molWeight 43.0207; } thermodynamics @@ -4524,7 +4243,6 @@ C16H33_Hexadecyl { specie { - nMoles 1; molWeight 225.441; } thermodynamics @@ -4540,7 +4258,6 @@ BENZOTRIFUROXAN { specie { - nMoles 1; molWeight 252.103; } thermodynamics @@ -4556,7 +4273,6 @@ CHI2 { specie { - nMoles 1; molWeight 266.828; } thermodynamics @@ -4572,7 +4288,6 @@ C4H2N2__Fumaroni { specie { - nMoles 1; molWeight 78.0739; } thermodynamics @@ -4588,7 +4303,6 @@ O-CHLOROPHENYL { specie { - nMoles 1; molWeight 111.552; } thermodynamics @@ -4604,7 +4318,6 @@ CD3_Methyl-D3 { specie { - nMoles 1; molWeight 18.0535; } thermodynamics @@ -4620,7 +4333,6 @@ C9H12__1-3-5-TMB { specie { - nMoles 1; molWeight 120.196; } thermodynamics @@ -4636,7 +4348,6 @@ C20H14_Alpha_BiN { specie { - nMoles 1; molWeight 254.335; } thermodynamics @@ -4652,7 +4363,6 @@ C2N2_Dicyanogen { specie { - nMoles 1; molWeight 52.0357; } thermodynamics @@ -4668,7 +4378,6 @@ H3B3O6 { specie { - nMoles 1; molWeight 131.453; } thermodynamics @@ -4684,7 +4393,6 @@ N { specie { - nMoles 1; molWeight 14.0067; } thermodynamics @@ -4700,7 +4408,6 @@ NO2F { specie { - nMoles 1; molWeight 65.0039; } thermodynamics @@ -4716,7 +4423,6 @@ CO2- { specie { - nMoles 1; molWeight 44.0105; } thermodynamics @@ -4732,7 +4438,6 @@ PCl3 { specie { - nMoles 1; molWeight 137.333; } thermodynamics @@ -4748,7 +4453,6 @@ Na2O2(a) { specie { - nMoles 1; molWeight 77.9784; } thermodynamics @@ -4764,7 +4468,6 @@ C2D_Ethynyl-D1 { specie { - nMoles 1; molWeight 26.0364; } thermodynamics @@ -4780,7 +4483,6 @@ Zn(L) { specie { - nMoles 1; molWeight 65.37; } thermodynamics @@ -4796,7 +4498,6 @@ GeH3Cl { specie { - nMoles 1; molWeight 111.067; } thermodynamics @@ -4812,7 +4513,6 @@ BrS { specie { - nMoles 1; molWeight 111.965; } thermodynamics @@ -4828,7 +4528,6 @@ C9H18O2_Nonanoic { specie { - nMoles 1; molWeight 158.243; } thermodynamics @@ -4844,7 +4543,6 @@ P2O5 { specie { - nMoles 1; molWeight 141.945; } thermodynamics @@ -4860,7 +4558,6 @@ MoC__Solid-C { specie { - nMoles 1; molWeight 107.951; } thermodynamics @@ -4876,7 +4573,6 @@ CF { specie { - nMoles 1; molWeight 31.0096; } thermodynamics @@ -4892,7 +4588,6 @@ C4H9_isobutyl_rad { specie { - nMoles 1; molWeight 57.1163; } thermodynamics @@ -4908,7 +4603,6 @@ CH3C-_triradical { specie { - nMoles 1; molWeight 27.0468; } thermodynamics @@ -4924,7 +4618,6 @@ CF3 { specie { - nMoles 1; molWeight 69.0063; } thermodynamics @@ -4940,7 +4633,6 @@ CH2N2_H2N-CN { specie { - nMoles 1; molWeight 42.0405; } thermodynamics @@ -4956,7 +4648,6 @@ C12H4Cl4O_2468 { specie { - nMoles 1; molWeight 305.977; } thermodynamics @@ -4972,7 +4663,6 @@ F2H-____FHF- { specie { - nMoles 1; molWeight 39.0053; } thermodynamics @@ -4988,7 +4678,6 @@ C6H3Cl3O_TriClPhen { specie { - nMoles 1; molWeight 197.449; } thermodynamics @@ -5004,7 +4693,6 @@ SiC { specie { - nMoles 1; molWeight 40.0971; } thermodynamics @@ -5020,7 +4708,6 @@ SbOH_tripet { specie { - nMoles 1; molWeight 138.757; } thermodynamics @@ -5036,7 +4723,6 @@ N2O { specie { - nMoles 1; molWeight 44.0128; } thermodynamics @@ -5052,7 +4738,6 @@ Tetryl_Solid_Yin { specie { - nMoles 1; molWeight 287.147; } thermodynamics @@ -5068,7 +4753,6 @@ C8H18,isooctane { specie { - nMoles 1; molWeight 114.233; } thermodynamics @@ -5084,7 +4768,6 @@ C5H10__2-Pentene { specie { - nMoles 1; molWeight 70.1355; } thermodynamics @@ -5100,7 +4783,6 @@ C6_linear_biradi { specie { - nMoles 1; molWeight 72.0669; } thermodynamics @@ -5116,7 +4798,6 @@ s-1,2-C7H5NS1,2-Be { specie { - nMoles 1; molWeight 135.189; } thermodynamics @@ -5132,7 +4813,6 @@ C8H_linear { specie { - nMoles 1; molWeight 97.0972; } thermodynamics @@ -5148,7 +4828,6 @@ CH3OH-_anion { specie { - nMoles 1; molWeight 32.043; } thermodynamics @@ -5164,7 +4843,6 @@ CF3O_Radical { specie { - nMoles 1; molWeight 85.0057; } thermodynamics @@ -5180,7 +4858,6 @@ C5H10O2_Peroxy-en { specie { - nMoles 1; molWeight 102.134; } thermodynamics @@ -5196,7 +4873,6 @@ SO3 { specie { - nMoles 1; molWeight 80.0622; } thermodynamics @@ -5212,7 +4888,6 @@ F2- { specie { - nMoles 1; molWeight 37.9973; } thermodynamics @@ -5228,7 +4903,6 @@ C2H4O_vinyl_alco { specie { - nMoles 1; molWeight 44.0536; } thermodynamics @@ -5244,7 +4918,6 @@ H2O2(L) { specie { - nMoles 1; molWeight 34.0147; } thermodynamics @@ -5260,7 +4933,6 @@ C3Cl3_triClallene { specie { - nMoles 1; molWeight 142.392; } thermodynamics @@ -5276,7 +4948,6 @@ PH2 { specie { - nMoles 1; molWeight 32.9897; } thermodynamics @@ -5292,7 +4963,6 @@ C5H6_1-ene-3yne, { specie { - nMoles 1; molWeight 66.1036; } thermodynamics @@ -5308,7 +4978,6 @@ C9H19_n-nonyl { specie { - nMoles 1; molWeight 127.252; } thermodynamics @@ -5324,7 +4993,6 @@ NiO(liq) { specie { - nMoles 1; molWeight 74.7094; } thermodynamics @@ -5340,7 +5008,6 @@ S-C5H11_1m-butyl { specie { - nMoles 1; molWeight 71.1434; } thermodynamics @@ -5356,7 +5023,6 @@ s-1,2-C2H2F2-cis { specie { - nMoles 1; molWeight 64.035; } thermodynamics @@ -5372,7 +5038,6 @@ B { specie { - nMoles 1; molWeight 10.811; } thermodynamics @@ -5388,7 +5053,6 @@ C2H2F4_1,1,2,2 { specie { - nMoles 1; molWeight 102.032; } thermodynamics @@ -5404,7 +5068,6 @@ C9H__linear { specie { - nMoles 1; molWeight 109.108; } thermodynamics @@ -5420,7 +5083,6 @@ C18H34O3_RicinOlei { specie { - nMoles 1; molWeight 298.47; } thermodynamics @@ -5436,7 +5098,6 @@ P { specie { - nMoles 1; molWeight 30.9738; } thermodynamics @@ -5452,7 +5113,6 @@ C4H7__cyclobutyl { specie { - nMoles 1; molWeight 55.1004; } thermodynamics @@ -5468,7 +5128,6 @@ C5H6_Vinyl-Allene { specie { - nMoles 1; molWeight 66.1036; } thermodynamics @@ -5484,7 +5143,6 @@ CT3__methyl_T-3 { specie { - nMoles 1; molWeight 155.711; } thermodynamics @@ -5500,7 +5158,6 @@ Sn(CH3)4 { specie { - nMoles 1; molWeight 178.83; } thermodynamics @@ -5516,7 +5173,6 @@ BiH3 { specie { - nMoles 1; molWeight 212.004; } thermodynamics @@ -5532,7 +5188,6 @@ HCCO_Ketyl_radical { specie { - nMoles 1; molWeight 41.0297; } thermodynamics @@ -5548,7 +5203,6 @@ CD4__RRHO { specie { - nMoles 1; molWeight 20.0676; } thermodynamics @@ -5564,7 +5218,6 @@ NH2__AMIDOGEN_RAD { specie { - nMoles 1; molWeight 16.0226; } thermodynamics @@ -5580,7 +5233,6 @@ C18H30O2_Linolenic { specie { - nMoles 1; molWeight 278.439; } thermodynamics @@ -5596,7 +5248,6 @@ C2H2FCl_1,1-FCl { specie { - nMoles 1; molWeight 80.4896; } thermodynamics @@ -5612,7 +5263,6 @@ Al(L) { specie { - nMoles 1; molWeight 26.9815; } thermodynamics @@ -5628,7 +5278,6 @@ C10H7-CH2CH2* { specie { - nMoles 1; molWeight 155.221; } thermodynamics @@ -5644,7 +5293,6 @@ BF2+ { specie { - nMoles 1; molWeight 48.8073; } thermodynamics @@ -5660,7 +5308,6 @@ C3H5O__*CH2C2H3O { specie { - nMoles 1; molWeight 57.0727; } thermodynamics @@ -5676,7 +5323,6 @@ CP { specie { - nMoles 1; molWeight 42.9849; } thermodynamics @@ -5692,7 +5338,6 @@ C7H5N___PhenylCN { specie { - nMoles 1; molWeight 103.125; } thermodynamics @@ -5708,7 +5353,6 @@ ND { specie { - nMoles 1; molWeight 16.0208; } thermodynamics @@ -5724,7 +5368,6 @@ Br+ { specie { - nMoles 1; molWeight 79.9004; } thermodynamics @@ -5740,7 +5383,6 @@ C4H5O__EtKetene { specie { - nMoles 1; molWeight 69.0838; } thermodynamics @@ -5756,7 +5398,6 @@ Ni3S2(b) { specie { - nMoles 1; molWeight 240.258; } thermodynamics @@ -5772,7 +5413,6 @@ C3F7_CF3CF*CF3_M { specie { - nMoles 1; molWeight 169.022; } thermodynamics @@ -5788,7 +5428,6 @@ C12H4Cl6O2_BIFENYL { specie { - nMoles 1; molWeight 392.882; } thermodynamics @@ -5804,7 +5443,6 @@ NH4NO3(I) { specie { - nMoles 1; molWeight 80.0435; } thermodynamics @@ -5820,7 +5458,6 @@ CH2OH+ { specie { - nMoles 1; molWeight 31.0339; } thermodynamics @@ -5836,7 +5473,6 @@ PCl2- { specie { - nMoles 1; molWeight 101.88; } thermodynamics @@ -5852,7 +5488,6 @@ HSO2__HO-SO { specie { - nMoles 1; molWeight 65.0708; } thermodynamics @@ -5868,7 +5503,6 @@ C19H40_NanoDecane { specie { - nMoles 1; molWeight 268.531; } thermodynamics @@ -5884,7 +5518,6 @@ CH3N2_cy(-CH*N=NH- { specie { - nMoles 1; molWeight 43.0485; } thermodynamics @@ -5900,7 +5533,6 @@ Ag_liq { specie { - nMoles 1; molWeight 107.87; } thermodynamics @@ -5916,7 +5548,6 @@ C3H7I_1-IodoProp { specie { - nMoles 1; molWeight 169.994; } thermodynamics @@ -5932,7 +5563,6 @@ C7H7O2__p-guyacyl { specie { - nMoles 1; molWeight 123.133; } thermodynamics @@ -5948,7 +5578,6 @@ C6H5_CHAIN { specie { - nMoles 1; molWeight 77.1068; } thermodynamics @@ -5964,7 +5593,6 @@ I2O__I-O-I { specie { - nMoles 1; molWeight 269.808; } thermodynamics @@ -5980,7 +5608,6 @@ C6H13__2-M-2yl { specie { - nMoles 1; molWeight 85.1705; } thermodynamics @@ -5996,7 +5623,6 @@ C2H3O2_*CH2CH=O { specie { - nMoles 1; molWeight 43.0456; } thermodynamics @@ -6012,7 +5638,6 @@ C2Cl2F2_1,2-cis { specie { - nMoles 1; molWeight 132.925; } thermodynamics @@ -6028,7 +5653,6 @@ CHO+ { specie { - nMoles 1; molWeight 29.018; } thermodynamics @@ -6044,7 +5668,6 @@ C6H12_2Me-2en { specie { - nMoles 1; molWeight 84.1625; } thermodynamics @@ -6060,7 +5683,6 @@ Na(cr) { specie { - nMoles 1; molWeight 22.9898; } thermodynamics @@ -6076,7 +5698,6 @@ C5H9O2_MeButyratC2 { specie { - nMoles 1; molWeight 101.126; } thermodynamics @@ -6092,7 +5713,6 @@ SF- { specie { - nMoles 1; molWeight 51.0629; } thermodynamics @@ -6108,7 +5728,6 @@ DT { specie { - nMoles 1; molWeight 49.9141; } thermodynamics @@ -6124,7 +5743,6 @@ C9H7+_C6H5CH=C=CH { specie { - nMoles 1; molWeight 115.156; } thermodynamics @@ -6140,7 +5758,6 @@ C23H48__tricosan { specie { - nMoles 1; molWeight 324.639; } thermodynamics @@ -6156,7 +5773,6 @@ s-1,5-C6H4__cis { specie { - nMoles 1; molWeight 76.0988; } thermodynamics @@ -6172,7 +5788,6 @@ CO3-__gas { specie { - nMoles 1; molWeight 60.0099; } thermodynamics @@ -6188,7 +5803,6 @@ TF_Tritium_Fluor { specie { - nMoles 1; molWeight 66.8984; } thermodynamics @@ -6204,7 +5818,6 @@ HPO3__HOPO2 { specie { - nMoles 1; molWeight 79.98; } thermodynamics @@ -6220,7 +5833,6 @@ C10H20_3-decene- { specie { - nMoles 1; molWeight 140.271; } thermodynamics @@ -6236,7 +5848,6 @@ C3H5Cl__CHCl=CHCH3 { specie { - nMoles 1; molWeight 76.5263; } thermodynamics @@ -6252,7 +5863,6 @@ MgSiO3(II) { specie { - nMoles 1; molWeight 100.396; } thermodynamics @@ -6268,7 +5878,6 @@ BrOBr { specie { - nMoles 1; molWeight 175.801; } thermodynamics @@ -6284,7 +5893,6 @@ S3 { specie { - nMoles 1; molWeight 96.192; } thermodynamics @@ -6300,7 +5908,6 @@ C4H8O_n-Butanal { specie { - nMoles 1; molWeight 72.1078; } thermodynamics @@ -6316,7 +5923,6 @@ C3H3-_CH3CC*- { specie { - nMoles 1; molWeight 39.0579; } thermodynamics @@ -6332,7 +5938,6 @@ C4H9N_PYRROLIDINE { specie { - nMoles 1; molWeight 71.123; } thermodynamics @@ -6348,7 +5953,6 @@ C { specie { - nMoles 1; molWeight 12.0112; } thermodynamics @@ -6364,7 +5968,6 @@ PbCl3 { specie { - nMoles 1; molWeight 313.549; } thermodynamics @@ -6380,7 +5983,6 @@ KNO3(b)_Hexagonal { specie { - nMoles 1; molWeight 101.107; } thermodynamics @@ -6396,7 +5998,6 @@ SH { specie { - nMoles 1; molWeight 33.072; } thermodynamics @@ -6412,7 +6013,6 @@ C6H9_1-C5H7-3-CH2 { specie { - nMoles 1; molWeight 81.1386; } thermodynamics @@ -6428,7 +6028,6 @@ C8H14__cis_Penta { specie { - nMoles 1; molWeight 110.201; } thermodynamics @@ -6444,7 +6043,6 @@ GeS { specie { - nMoles 1; molWeight 104.654; } thermodynamics @@ -6460,7 +6058,6 @@ C8H6O2_BENZODIOXIN { specie { - nMoles 1; molWeight 134.136; } thermodynamics @@ -6476,7 +6073,6 @@ C12H9N__CARBAZOLE { specie { - nMoles 1; molWeight 167.212; } thermodynamics @@ -6492,7 +6088,6 @@ HOOOH { specie { - nMoles 1; molWeight 50.0141; } thermodynamics @@ -6508,7 +6103,6 @@ C4H6O4_Succinic_ac { specie { - nMoles 1; molWeight 118.09; } thermodynamics @@ -6524,7 +6118,6 @@ C24H48O2_Lignocer { specie { - nMoles 1; molWeight 368.649; } thermodynamics @@ -6540,7 +6133,6 @@ Pb(cr) { specie { - nMoles 1; molWeight 207.19; } thermodynamics @@ -6556,7 +6148,6 @@ HOBr { specie { - nMoles 1; molWeight 96.9083; } thermodynamics @@ -6572,7 +6163,6 @@ C12H7_Acenaphtynyl { specie { - nMoles 1; molWeight 151.19; } thermodynamics @@ -6588,7 +6178,6 @@ C5H3Cl3_CY-1,2,4Cl { specie { - nMoles 1; molWeight 169.439; } thermodynamics @@ -6604,7 +6193,6 @@ C3D6_Cyclopropan { specie { - nMoles 1; molWeight 48.1181; } thermodynamics @@ -6620,7 +6208,6 @@ Cl2O2 { specie { - nMoles 1; molWeight 102.905; } thermodynamics @@ -6636,7 +6223,6 @@ PH3+ { specie { - nMoles 1; molWeight 33.9972; } thermodynamics @@ -6652,7 +6238,6 @@ MgAl2O4(cr) { specie { - nMoles 1; molWeight 142.273; } thermodynamics @@ -6668,7 +6253,6 @@ Ca(L) { specie { - nMoles 1; molWeight 40.08; } thermodynamics @@ -6684,7 +6268,6 @@ NO3 { specie { - nMoles 1; molWeight 62.0049; } thermodynamics @@ -6700,7 +6283,6 @@ SiCl { specie { - nMoles 1; molWeight 63.539; } thermodynamics @@ -6716,7 +6298,6 @@ C11N_Cyanoundecyl { specie { - nMoles 1; molWeight 146.129; } thermodynamics @@ -6732,7 +6313,6 @@ s-1-C10H7CH2CH2OH { specie { - nMoles 1; molWeight 172.229; } thermodynamics @@ -6748,7 +6328,6 @@ C6H4O2__O=C6H4=O { specie { - nMoles 1; molWeight 108.098; } thermodynamics @@ -6764,7 +6343,6 @@ C2H3ClO2 { specie { - nMoles 1; molWeight 94.498; } thermodynamics @@ -6780,7 +6358,6 @@ S2F10 { specie { - nMoles 1; molWeight 254.112; } thermodynamics @@ -6796,7 +6373,6 @@ Hg(L) { specie { - nMoles 1; molWeight 200.59; } thermodynamics @@ -6812,7 +6388,6 @@ C12H4Cl5O2_Radic { specie { - nMoles 1; molWeight 357.429; } thermodynamics @@ -6828,7 +6403,6 @@ SiH4__Silane { specie { - nMoles 1; molWeight 32.1179; } thermodynamics @@ -6844,7 +6418,6 @@ C5H10O_2-Me_Furan { specie { - nMoles 1; molWeight 86.1349; } thermodynamics @@ -6860,7 +6433,6 @@ Ge { specie { - nMoles 1; molWeight 72.59; } thermodynamics @@ -6876,7 +6448,6 @@ C5H2Cl3_1,3,4_Cyc { specie { - nMoles 1; molWeight 168.431; } thermodynamics @@ -6892,7 +6463,6 @@ C9H8_INDENE { specie { - nMoles 1; molWeight 116.164; } thermodynamics @@ -6908,7 +6478,6 @@ C4H8O2_Butyricacid { specie { - nMoles 1; molWeight 88.1072; } thermodynamics @@ -6924,7 +6493,6 @@ CF3-CHClF__FC-124 { specie { - nMoles 1; molWeight 136.477; } thermodynamics @@ -6940,7 +6508,6 @@ Ag { specie { - nMoles 1; molWeight 107.87; } thermodynamics @@ -6956,7 +6523,6 @@ AlF2 { specie { - nMoles 1; molWeight 64.9783; } thermodynamics @@ -6972,7 +6538,6 @@ CF3-_anion { specie { - nMoles 1; molWeight 69.0069; } thermodynamics @@ -6988,7 +6553,6 @@ CHO { specie { - nMoles 1; molWeight 29.0185; } thermodynamics @@ -7004,7 +6568,6 @@ C7H14_CY-HEPTANE { specie { - nMoles 1; molWeight 98.1896; } thermodynamics @@ -7020,7 +6583,6 @@ C6H12_2-Me-1en { specie { - nMoles 1; molWeight 84.1625; } thermodynamics @@ -7036,7 +6598,6 @@ C5H10__2MB-3-ene { specie { - nMoles 1; molWeight 70.1355; } thermodynamics @@ -7052,7 +6613,6 @@ C2Br5 { specie { - nMoles 1; molWeight 423.527; } thermodynamics @@ -7068,7 +6628,6 @@ C6H2Cl3O3_BiCy { specie { - nMoles 1; molWeight 228.44; } thermodynamics @@ -7084,7 +6643,6 @@ CBrClF2 { specie { - nMoles 1; molWeight 165.362; } thermodynamics @@ -7100,7 +6658,6 @@ C11H22O2_cis-acid { specie { - nMoles 1; molWeight 186.297; } thermodynamics @@ -7116,7 +6673,6 @@ C8H5_C6H5-CC* { specie { - nMoles 1; molWeight 101.129; } thermodynamics @@ -7132,7 +6688,6 @@ COHCl2___Radical { specie { - nMoles 1; molWeight 99.9245; } thermodynamics @@ -7148,7 +6703,6 @@ C7H6O___C6H5-CHO { specie { - nMoles 1; molWeight 106.125; } thermodynamics @@ -7164,7 +6718,6 @@ C18H12__Naphtace { specie { - nMoles 1; molWeight 228.296; } thermodynamics @@ -7180,7 +6733,6 @@ C17H34O2_mepalmita { specie { - nMoles 1; molWeight 270.459; } thermodynamics @@ -7196,7 +6748,6 @@ C12H20O10_Cellobi { specie { - nMoles 1; molWeight 324.287; } thermodynamics @@ -7212,7 +6763,6 @@ C5H7Cl { specie { - nMoles 1; molWeight 102.565; } thermodynamics @@ -7228,7 +6778,6 @@ C7H16_n-heptane { specie { - nMoles 1; molWeight 100.206; } thermodynamics @@ -7244,7 +6793,6 @@ C8H6O_BENZOFURAN { specie { - nMoles 1; molWeight 118.136; } thermodynamics @@ -7260,7 +6808,6 @@ C10H20O2_cis-acid { specie { - nMoles 1; molWeight 172.27; } thermodynamics @@ -7276,7 +6823,6 @@ CHBr2CHBr2 { specie { - nMoles 1; molWeight 345.642; } thermodynamics @@ -7292,7 +6838,6 @@ C5H4O2_Ketene { specie { - nMoles 1; molWeight 96.0864; } thermodynamics @@ -7308,7 +6853,6 @@ C6D5,phenyl { specie { - nMoles 1; molWeight 82.1374; } thermodynamics @@ -7324,7 +6868,6 @@ NH4NO3(IV) { specie { - nMoles 1; molWeight 80.0435; } thermodynamics @@ -7340,7 +6883,6 @@ C3H2Cl__ClAllene { specie { - nMoles 1; molWeight 73.5024; } thermodynamics @@ -7356,7 +6898,6 @@ C3H5O2_Methyl_ac { specie { - nMoles 1; molWeight 73.0721; } thermodynamics @@ -7372,7 +6913,6 @@ CD___excited_4si { specie { - nMoles 1; molWeight 14.0252; } thermodynamics @@ -7388,7 +6928,6 @@ C14H10__Anthracene { specie { - nMoles 1; molWeight 178.236; } thermodynamics @@ -7404,7 +6943,6 @@ C4H5N__Pyrole_cy { specie { - nMoles 1; molWeight 67.0911; } thermodynamics @@ -7420,7 +6958,6 @@ Bi+ { specie { - nMoles 1; molWeight 208.979; } thermodynamics @@ -7436,7 +6973,6 @@ H2CNO_H2C*N=O { specie { - nMoles 1; molWeight 44.0332; } thermodynamics @@ -7452,7 +6988,6 @@ C11H__linear { specie { - nMoles 1; molWeight 133.131; } thermodynamics @@ -7468,7 +7003,6 @@ C4H7O_C2H5C(O)CH2 { specie { - nMoles 1; molWeight 71.0998; } thermodynamics @@ -7484,7 +7018,6 @@ C6H7__C5H4-1-CH3 { specie { - nMoles 1; molWeight 79.1227; } thermodynamics @@ -7500,7 +7033,6 @@ C3H5Cl_CH2=CHCH2Cl { specie { - nMoles 1; molWeight 76.5263; } thermodynamics @@ -7516,7 +7048,6 @@ Sn { specie { - nMoles 1; molWeight 118.69; } thermodynamics @@ -7532,7 +7063,6 @@ CH3C+_triradical { specie { - nMoles 1; molWeight 27.0457; } thermodynamics @@ -7548,7 +7078,6 @@ CO2_cy__C(OO) { specie { - nMoles 1; molWeight 44.01; } thermodynamics @@ -7564,7 +7093,6 @@ PbCl4 { specie { - nMoles 1; molWeight 349.002; } thermodynamics @@ -7580,7 +7108,6 @@ C20H40O2_etStearat { specie { - nMoles 1; molWeight 312.541; } thermodynamics @@ -7596,7 +7123,6 @@ PCl { specie { - nMoles 1; molWeight 66.4268; } thermodynamics @@ -7612,7 +7138,6 @@ C3H7N__AZETIDINE { specie { - nMoles 1; molWeight 57.0959; } thermodynamics @@ -7628,7 +7153,6 @@ C2Cl4_Tetrachlor { specie { - nMoles 1; molWeight 165.834; } thermodynamics @@ -7644,7 +7168,6 @@ AlO- { specie { - nMoles 1; molWeight 42.9814; } thermodynamics @@ -7660,7 +7183,6 @@ C5H10_1-pentene { specie { - nMoles 1; molWeight 70.1355; } thermodynamics @@ -7676,7 +7198,6 @@ PT_TritiumPhosphor { specie { - nMoles 1; molWeight 31.9818; } thermodynamics @@ -7692,7 +7213,6 @@ C6H12_1-Hexene { specie { - nMoles 1; molWeight 84.1625; } thermodynamics @@ -7708,7 +7228,6 @@ Ar+ { specie { - nMoles 1; molWeight 39.9475; } thermodynamics @@ -7724,7 +7243,6 @@ C7H5O___C6H5-C*O { specie { - nMoles 1; molWeight 105.117; } thermodynamics @@ -7740,7 +7258,6 @@ CHF3__FLUOROFORM { specie { - nMoles 1; molWeight 70.0143; } thermodynamics @@ -7756,7 +7273,6 @@ BrCl { specie { - nMoles 1; molWeight 115.354; } thermodynamics @@ -7772,7 +7288,6 @@ N2 { specie { - nMoles 1; molWeight 28.0134; } thermodynamics @@ -7788,7 +7303,6 @@ NO+ { specie { - nMoles 1; molWeight 30.0056; } thermodynamics @@ -7804,7 +7318,6 @@ s-1,3-C3H6S2_cy_di { specie { - nMoles 1; molWeight 106.209; } thermodynamics @@ -7820,7 +7333,6 @@ C- { specie { - nMoles 1; molWeight 12.0117; } thermodynamics @@ -7836,7 +7348,6 @@ C5H12O__3-methyl { specie { - nMoles 1; molWeight 88.1508; } thermodynamics @@ -7852,7 +7363,6 @@ C2H5O__CH2CH2OH { specie { - nMoles 1; molWeight 45.0616; } thermodynamics @@ -7868,7 +7378,6 @@ C2H4 { specie { - nMoles 1; molWeight 28.0542; } thermodynamics @@ -7884,7 +7393,6 @@ CH3CO+__Acetylium { specie { - nMoles 1; molWeight 43.0451; } thermodynamics @@ -7900,7 +7408,6 @@ C6H6_1,5-Hexadiyn { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -7916,7 +7423,6 @@ C10H10_2,2p(C5H5)2 { specie { - nMoles 1; molWeight 130.191; } thermodynamics @@ -7932,7 +7438,6 @@ Mg(OH)2(cr) { specie { - nMoles 1; molWeight 58.3267; } thermodynamics @@ -7948,7 +7453,6 @@ C6H12_trans_3 { specie { - nMoles 1; molWeight 84.1625; } thermodynamics @@ -7964,7 +7468,6 @@ OH_A_2Sigma+ { specie { - nMoles 1; molWeight 17.0074; } thermodynamics @@ -7980,7 +7483,6 @@ SF4+ { specie { - nMoles 1; molWeight 108.057; } thermodynamics @@ -7996,7 +7498,6 @@ CH3OD_Methanol_d1 { specie { - nMoles 1; molWeight 33.0486; } thermodynamics @@ -8012,7 +7513,6 @@ C10_linear_single { specie { - nMoles 1; molWeight 120.112; } thermodynamics @@ -8028,7 +7528,6 @@ CH3COOH { specie { - nMoles 1; molWeight 60.053; } thermodynamics @@ -8044,7 +7543,6 @@ Ca(b) { specie { - nMoles 1; molWeight 40.08; } thermodynamics @@ -8060,7 +7558,6 @@ TCl_Tritium_Chlo { specie { - nMoles 1; molWeight 83.353; } thermodynamics @@ -8076,7 +7573,6 @@ OBrO { specie { - nMoles 1; molWeight 111.9; } thermodynamics @@ -8092,7 +7588,6 @@ C2Br2 { specie { - nMoles 1; molWeight 183.824; } thermodynamics @@ -8108,7 +7603,6 @@ C20H40O2_Archidic { specie { - nMoles 1; molWeight 312.541; } thermodynamics @@ -8124,7 +7618,6 @@ o-C6H3_Radical_Cy { specie { - nMoles 1; molWeight 75.0908; } thermodynamics @@ -8140,7 +7633,6 @@ Pt_(cr) { specie { - nMoles 1; molWeight 195.09; } thermodynamics @@ -8156,7 +7648,6 @@ B2H { specie { - nMoles 1; molWeight 22.63; } thermodynamics @@ -8172,7 +7663,6 @@ C6H10O5_Levogluco { specie { - nMoles 1; molWeight 162.144; } thermodynamics @@ -8188,7 +7678,6 @@ PFCl- { specie { - nMoles 1; molWeight 85.4257; } thermodynamics @@ -8204,7 +7693,6 @@ C9H20(L) { specie { - nMoles 1; molWeight 128.26; } thermodynamics @@ -8220,7 +7708,6 @@ C6H3_CH2=C*-CC-CCH { specie { - nMoles 1; molWeight 75.0908; } thermodynamics @@ -8236,7 +7723,6 @@ s-1-C10H7C*O { specie { - nMoles 1; molWeight 155.178; } thermodynamics @@ -8252,7 +7738,6 @@ CH2ClF__GC-31 { specie { - nMoles 1; molWeight 68.4785; } thermodynamics @@ -8268,7 +7753,6 @@ SbOH_singlet { specie { - nMoles 1; molWeight 138.757; } thermodynamics @@ -8284,7 +7768,6 @@ C24H46O2_Nervonic { specie { - nMoles 1; molWeight 366.633; } thermodynamics @@ -8300,7 +7783,6 @@ C10H10_1-meIndene { specie { - nMoles 1; molWeight 130.191; } thermodynamics @@ -8316,7 +7798,6 @@ SF5+ { specie { - nMoles 1; molWeight 127.055; } thermodynamics @@ -8332,7 +7813,6 @@ C4H8_Cyclobutan { specie { - nMoles 1; molWeight 56.1084; } thermodynamics @@ -8348,7 +7828,6 @@ DCl { specie { - nMoles 1; molWeight 37.4671; } thermodynamics @@ -8364,7 +7843,6 @@ HD+ { specie { - nMoles 1; molWeight 3.02153; } thermodynamics @@ -8380,7 +7858,6 @@ NF3 { specie { - nMoles 1; molWeight 71.0019; } thermodynamics @@ -8396,7 +7873,6 @@ Na+ { specie { - nMoles 1; molWeight 22.9893; } thermodynamics @@ -8412,7 +7888,6 @@ C3HBr2O*__Radical { specie { - nMoles 1; molWeight 212.843; } thermodynamics @@ -8428,7 +7903,6 @@ s-1-C10H7O* { specie { - nMoles 1; molWeight 143.167; } thermodynamics @@ -8444,7 +7918,6 @@ HF { specie { - nMoles 1; molWeight 20.0064; } thermodynamics @@ -8460,7 +7933,6 @@ Pt_(liq) { specie { - nMoles 1; molWeight 195.09; } thermodynamics @@ -8476,7 +7948,6 @@ CNO- { specie { - nMoles 1; molWeight 42.0178; } thermodynamics @@ -8492,7 +7963,6 @@ CO { specie { - nMoles 1; molWeight 28.0106; } thermodynamics @@ -8508,7 +7978,6 @@ HgBr2(cr) { specie { - nMoles 1; molWeight 360.392; } thermodynamics @@ -8524,7 +7993,6 @@ Fe(OH)3(S) { specie { - nMoles 1; molWeight 106.869; } thermodynamics @@ -8540,7 +8008,6 @@ C7H8_Norbornadiene { specie { - nMoles 1; molWeight 92.1418; } thermodynamics @@ -8556,7 +8023,6 @@ C4H3_i-2yl_Rad { specie { - nMoles 1; molWeight 51.0685; } thermodynamics @@ -8572,7 +8038,6 @@ C8H15_1-octenyl- { specie { - nMoles 1; molWeight 111.209; } thermodynamics @@ -8588,7 +8053,6 @@ SiCl3 { specie { - nMoles 1; molWeight 134.445; } thermodynamics @@ -8604,7 +8068,6 @@ C2F6O2_CF3-OO-CF3 { specie { - nMoles 1; molWeight 170.011; } thermodynamics @@ -8620,7 +8083,6 @@ C12H4Cl4O2_1368 { specie { - nMoles 1; molWeight 321.976; } thermodynamics @@ -8636,7 +8098,6 @@ S4 { specie { - nMoles 1; molWeight 128.256; } thermodynamics @@ -8652,7 +8113,6 @@ Ni3S2(a) { specie { - nMoles 1; molWeight 240.258; } thermodynamics @@ -8668,7 +8128,6 @@ C3F7H__FC227EA { specie { - nMoles 1; molWeight 170.03; } thermodynamics @@ -8684,7 +8143,6 @@ HONC { specie { - nMoles 1; molWeight 43.0252; } thermodynamics @@ -8700,7 +8158,6 @@ C13H9__Phenalenyl { specie { - nMoles 1; molWeight 165.217; } thermodynamics @@ -8716,7 +8173,6 @@ NH2-_anion { specie { - nMoles 1; molWeight 16.0232; } thermodynamics @@ -8732,7 +8188,6 @@ CH { specie { - nMoles 1; molWeight 13.0191; } thermodynamics @@ -8748,7 +8203,6 @@ C14H28O2_Myristcac { specie { - nMoles 1; molWeight 228.378; } thermodynamics @@ -8764,7 +8218,6 @@ CH3Cl+_cation { specie { - nMoles 1; molWeight 50.4875; } thermodynamics @@ -8780,7 +8233,6 @@ N2H2_equil_&_trans { specie { - nMoles 1; molWeight 30.0293; } thermodynamics @@ -8796,7 +8248,6 @@ F { specie { - nMoles 1; molWeight 18.9984; } thermodynamics @@ -8812,7 +8263,6 @@ C6H6_BENZENE { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -8828,7 +8278,6 @@ C6H11O2_Caproyl_R { specie { - nMoles 1; molWeight 115.153; } thermodynamics @@ -8844,7 +8293,6 @@ HCO-_Formyl_anion { specie { - nMoles 1; molWeight 29.0191; } thermodynamics @@ -8860,7 +8308,6 @@ H2SO4(L) { specie { - nMoles 1; molWeight 98.0775; } thermodynamics @@ -8876,7 +8323,6 @@ H3PO3__O=PH(OH)2 { specie { - nMoles 1; molWeight 81.9959; } thermodynamics @@ -8892,7 +8338,6 @@ HOT__Water-T1 { specie { - nMoles 1; molWeight 64.9074; } thermodynamics @@ -8908,7 +8353,6 @@ B2O3(cr) { specie { - nMoles 1; molWeight 69.6202; } thermodynamics @@ -8924,7 +8368,6 @@ C7H13_1-hepten4-yl { specie { - nMoles 1; molWeight 97.1817; } thermodynamics @@ -8940,7 +8383,6 @@ Cr7C3(S) { specie { - nMoles 1; molWeight 400.005; } thermodynamics @@ -8956,7 +8398,6 @@ FeCl { specie { - nMoles 1; molWeight 91.3; } thermodynamics @@ -8972,7 +8413,6 @@ PbS(cr) { specie { - nMoles 1; molWeight 239.254; } thermodynamics @@ -8988,7 +8428,6 @@ C9H20O_1-Nonanol { specie { - nMoles 1; molWeight 144.259; } thermodynamics @@ -9004,7 +8443,6 @@ NO2__cyclo_N(OO) { specie { - nMoles 1; molWeight 46.0055; } thermodynamics @@ -9020,7 +8458,6 @@ ZrF2 { specie { - nMoles 1; molWeight 129.217; } thermodynamics @@ -9036,7 +8473,6 @@ C5H7NO__CH3C(O)C { specie { - nMoles 1; molWeight 97.1176; } thermodynamics @@ -9052,7 +8488,6 @@ C6H7+_C5H4-1-CH3 { specie { - nMoles 1; molWeight 79.1221; } thermodynamics @@ -9068,7 +8503,6 @@ PFCl2 { specie { - nMoles 1; molWeight 120.878; } thermodynamics @@ -9084,7 +8518,6 @@ HT { specie { - nMoles 1; molWeight 48.908; } thermodynamics @@ -9100,7 +8533,6 @@ C3D4_Cyclopropen { specie { - nMoles 1; molWeight 44.0898; } thermodynamics @@ -9116,7 +8548,6 @@ ZrN(L) { specie { - nMoles 1; molWeight 105.227; } thermodynamics @@ -9132,7 +8563,6 @@ CO2+ { specie { - nMoles 1; molWeight 44.0094; } thermodynamics @@ -9148,7 +8578,6 @@ s-1-C10H7-C2H5 { specie { - nMoles 1; molWeight 156.229; } thermodynamics @@ -9164,7 +8593,6 @@ SB(s) { specie { - nMoles 1; molWeight 121.75; } thermodynamics @@ -9180,7 +8608,6 @@ CClF2 { specie { - nMoles 1; molWeight 85.4609; } thermodynamics @@ -9196,7 +8623,6 @@ CH2BrF { specie { - nMoles 1; molWeight 112.926; } thermodynamics @@ -9212,7 +8638,6 @@ C7H10_55C5H4(CH3)2 { specie { - nMoles 1; molWeight 94.1578; } thermodynamics @@ -9228,7 +8653,6 @@ C2H2-_Vinylidene- { specie { - nMoles 1; molWeight 26.0388; } thermodynamics @@ -9244,7 +8668,6 @@ C3H3ON_Isoxazole { specie { - nMoles 1; molWeight 69.0635; } thermodynamics @@ -9260,7 +8683,6 @@ C10H16_exo_(JP-10) { specie { - nMoles 1; molWeight 136.239; } thermodynamics @@ -9276,7 +8698,6 @@ C4H8S_T.H.Thiophen { specie { - nMoles 1; molWeight 88.1724; } thermodynamics @@ -9292,7 +8713,6 @@ SF6- { specie { - nMoles 1; molWeight 146.055; } thermodynamics @@ -9308,7 +8728,6 @@ HNO3 { specie { - nMoles 1; molWeight 63.0129; } thermodynamics @@ -9324,7 +8743,6 @@ Zr(a) { specie { - nMoles 1; molWeight 91.22; } thermodynamics @@ -9340,7 +8758,6 @@ CNC { specie { - nMoles 1; molWeight 38.029; } thermodynamics @@ -9356,7 +8773,6 @@ C5H5OH_Cyclo-1,4 { specie { - nMoles 1; molWeight 82.103; } thermodynamics @@ -9372,7 +8788,6 @@ C6H4Cl2_m-Clbenzen { specie { - nMoles 1; molWeight 147.005; } thermodynamics @@ -9388,7 +8803,6 @@ C2H5S_ethyl_thio { specie { - nMoles 1; molWeight 61.1262; } thermodynamics @@ -9404,7 +8818,6 @@ C7H13__Cyheptanyl { specie { - nMoles 1; molWeight 97.1817; } thermodynamics @@ -9420,7 +8833,6 @@ N+ { specie { - nMoles 1; molWeight 14.0062; } thermodynamics @@ -9436,7 +8848,6 @@ C6H11__Cyhexyl { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -9452,7 +8863,6 @@ PbO2 { specie { - nMoles 1; molWeight 239.189; } thermodynamics @@ -9468,7 +8878,6 @@ C(NO)-_cy { specie { - nMoles 1; molWeight 42.0178; } thermodynamics @@ -9484,7 +8893,6 @@ o-C6H5BrO_trans_E { specie { - nMoles 1; molWeight 173.007; } thermodynamics @@ -9500,7 +8908,6 @@ Ir_(g)_Iridium { specie { - nMoles 1; molWeight 192.2; } thermodynamics @@ -9516,7 +8923,6 @@ NO2+ { specie { - nMoles 1; molWeight 46.005; } thermodynamics @@ -9532,7 +8938,6 @@ C2H3Cl { specie { - nMoles 1; molWeight 62.4992; } thermodynamics @@ -9548,7 +8953,6 @@ MgCO3(L) { specie { - nMoles 1; molWeight 84.3213; } thermodynamics @@ -9564,7 +8968,6 @@ Fe(CO)5 { specie { - nMoles 1; molWeight 195.9; } thermodynamics @@ -9580,7 +8983,6 @@ CHClF { specie { - nMoles 1; molWeight 67.4705; } thermodynamics @@ -9596,7 +8998,6 @@ C2H2F3 { specie { - nMoles 1; molWeight 83.0334; } thermodynamics @@ -9612,7 +9013,6 @@ C6H5I+_Iodobenze { specie { - nMoles 1; molWeight 204.011; } thermodynamics @@ -9628,7 +9028,6 @@ C32H14_Ovalene { specie { - nMoles 1; molWeight 398.468; } thermodynamics @@ -9644,7 +9043,6 @@ CBr2_Radical { specie { - nMoles 1; molWeight 171.813; } thermodynamics @@ -9660,7 +9058,6 @@ MnO_(S) { specie { - nMoles 1; molWeight 70.9374; } thermodynamics @@ -9676,7 +9073,6 @@ C2H5N3_Ethyl_Azyd { specie { - nMoles 1; molWeight 71.0823; } thermodynamics @@ -9692,7 +9088,6 @@ C5H8__CycloPente { specie { - nMoles 1; molWeight 68.1195; } thermodynamics @@ -9708,7 +9103,6 @@ CH2N2_cy(-CH=N-NH) { specie { - nMoles 1; molWeight 42.0405; } thermodynamics @@ -9724,7 +9118,6 @@ ZrCl2________GAS { specie { - nMoles 1; molWeight 162.126; } thermodynamics @@ -9740,7 +9133,6 @@ C4H9NO2_Nitrobuta { specie { - nMoles 1; molWeight 103.122; } thermodynamics @@ -9756,7 +9148,6 @@ Cr3C2(S) { specie { - nMoles 1; molWeight 180.01; } thermodynamics @@ -9772,7 +9163,6 @@ PCl5 { specie { - nMoles 1; molWeight 208.239; } thermodynamics @@ -9788,7 +9178,6 @@ N4-_tetrahedral { specie { - nMoles 1; molWeight 56.0273; } thermodynamics @@ -9804,7 +9193,6 @@ O4-_cyclo_anion { specie { - nMoles 1; molWeight 63.9981; } thermodynamics @@ -9820,7 +9208,6 @@ C6H5NO_Nitrosobe { specie { - nMoles 1; molWeight 107.113; } thermodynamics @@ -9836,7 +9223,6 @@ CClF3___FC-13 { specie { - nMoles 1; molWeight 104.459; } thermodynamics @@ -9852,7 +9238,6 @@ P2O4 { specie { - nMoles 1; molWeight 125.945; } thermodynamics @@ -9868,7 +9253,6 @@ CON3___Radical { specie { - nMoles 1; molWeight 70.0307; } thermodynamics @@ -9884,7 +9268,6 @@ C5H6_3-ene-1yne, { specie { - nMoles 1; molWeight 66.1036; } thermodynamics @@ -9900,7 +9283,6 @@ CI2 { specie { - nMoles 1; molWeight 265.82; } thermodynamics @@ -9916,7 +9298,6 @@ NH { specie { - nMoles 1; molWeight 15.0147; } thermodynamics @@ -9932,7 +9313,6 @@ C5H9O2_MeButyratC4 { specie { - nMoles 1; molWeight 101.126; } thermodynamics @@ -9948,7 +9328,6 @@ HNO- { specie { - nMoles 1; molWeight 31.0146; } thermodynamics @@ -9964,7 +9343,6 @@ CHF+ { specie { - nMoles 1; molWeight 32.017; } thermodynamics @@ -9980,7 +9358,6 @@ C10H8__AZULENE { specie { - nMoles 1; molWeight 128.175; } thermodynamics @@ -9996,7 +9373,6 @@ PF2Cl3 { specie { - nMoles 1; molWeight 175.33; } thermodynamics @@ -10012,7 +9388,6 @@ C8_linear_triplet { specie { - nMoles 1; molWeight 96.0892; } thermodynamics @@ -10028,7 +9403,6 @@ CCl3O* { specie { - nMoles 1; molWeight 134.37; } thermodynamics @@ -10044,7 +9418,6 @@ C6H4N4O2_4-Nitro { specie { - nMoles 1; molWeight 164.124; } thermodynamics @@ -10060,7 +9433,6 @@ NiO(cr)A { specie { - nMoles 1; molWeight 74.7094; } thermodynamics @@ -10076,7 +9448,6 @@ C3H6O2_EthylFormat { specie { - nMoles 1; molWeight 74.0801; } thermodynamics @@ -10092,7 +9463,6 @@ C6HCl3OH__3-YL_RAD { specie { - nMoles 1; molWeight 196.441; } thermodynamics @@ -10108,7 +9478,6 @@ s-1,3-C6H4_BENZYNE { specie { - nMoles 1; molWeight 76.0988; } thermodynamics @@ -10124,7 +9493,6 @@ CCl3 { specie { - nMoles 1; molWeight 118.37; } thermodynamics @@ -10140,7 +9508,6 @@ GeCl3 { specie { - nMoles 1; molWeight 178.949; } thermodynamics @@ -10156,7 +9523,6 @@ C14H6N6O12_HNS { specie { - nMoles 1; molWeight 450.237; } thermodynamics @@ -10172,7 +9538,6 @@ SiHCl3 { specie { - nMoles 1; molWeight 135.453; } thermodynamics @@ -10188,7 +9553,6 @@ C3H6O2__Glycidol { specie { - nMoles 1; molWeight 74.0801; } thermodynamics @@ -10204,7 +9568,6 @@ PbS { specie { - nMoles 1; molWeight 239.254; } thermodynamics @@ -10220,7 +9583,6 @@ C2H6S2_(CH3SSCH3) { specie { - nMoles 1; molWeight 94.1981; } thermodynamics @@ -10236,7 +9598,6 @@ PbBr3 { specie { - nMoles 1; molWeight 446.893; } thermodynamics @@ -10252,7 +9613,6 @@ C2H4F2__HFC-152 { specie { - nMoles 1; molWeight 66.051; } thermodynamics @@ -10268,7 +9628,6 @@ PF- { specie { - nMoles 1; molWeight 49.9727; } thermodynamics @@ -10284,7 +9643,6 @@ OCCN { specie { - nMoles 1; molWeight 54.0284; } thermodynamics @@ -10300,7 +9658,6 @@ C6H10,cyclo- { specie { - nMoles 1; molWeight 82.1466; } thermodynamics @@ -10316,7 +9673,6 @@ C5H9O2_RadMeButyr { specie { - nMoles 1; molWeight 101.126; } thermodynamics @@ -10332,7 +9688,6 @@ Mn3O4__Solid-B { specie { - nMoles 1; molWeight 228.812; } thermodynamics @@ -10348,7 +9703,6 @@ C21H42O2_MeArchid { specie { - nMoles 1; molWeight 326.568; } thermodynamics @@ -10364,7 +9718,6 @@ C6H9_b { specie { - nMoles 1; molWeight 81.1386; } thermodynamics @@ -10380,7 +9733,6 @@ C6H12_4MP-2en_cis { specie { - nMoles 1; molWeight 84.1625; } thermodynamics @@ -10396,7 +9748,6 @@ MgTiO3(cr) { specie { - nMoles 1; molWeight 120.21; } thermodynamics @@ -10412,7 +9763,6 @@ P- { specie { - nMoles 1; molWeight 30.9743; } thermodynamics @@ -10428,7 +9778,6 @@ CH3C(O)O-NO2 { specie { - nMoles 1; molWeight 105.051; } thermodynamics @@ -10444,7 +9793,6 @@ C2H2_acetylene { specie { - nMoles 1; molWeight 26.0382; } thermodynamics @@ -10460,7 +9808,6 @@ AlF3 { specie { - nMoles 1; molWeight 83.9767; } thermodynamics @@ -10476,7 +9823,6 @@ H3B3O3 { specie { - nMoles 1; molWeight 83.4551; } thermodynamics @@ -10492,7 +9838,6 @@ CH3I { specie { - nMoles 1; molWeight 141.939; } thermodynamics @@ -10508,7 +9853,6 @@ C12H4Cl4O2_1379 { specie { - nMoles 1; molWeight 321.976; } thermodynamics @@ -10524,7 +9868,6 @@ C3H3N3_TRIAZINE { specie { - nMoles 1; molWeight 81.0775; } thermodynamics @@ -10540,7 +9883,6 @@ C14H9_4-Phenantr { specie { - nMoles 1; molWeight 177.228; } thermodynamics @@ -10556,7 +9898,6 @@ HNNH+_cis { specie { - nMoles 1; molWeight 30.0288; } thermodynamics @@ -10572,7 +9913,6 @@ C2(NO2)6_HexaNit { specie { - nMoles 1; molWeight 300.055; } thermodynamics @@ -10588,7 +9928,6 @@ P2H2 { specie { - nMoles 1; molWeight 63.9635; } thermodynamics @@ -10604,7 +9943,6 @@ FO2__O-F-O { specie { - nMoles 1; molWeight 50.9972; } thermodynamics @@ -10620,7 +9958,6 @@ HCl+ { specie { - nMoles 1; molWeight 36.4604; } thermodynamics @@ -10636,7 +9973,6 @@ C2HBr3 { specie { - nMoles 1; molWeight 264.733; } thermodynamics @@ -10652,7 +9988,6 @@ C10H22O_1-Decanol { specie { - nMoles 1; molWeight 158.286; } thermodynamics @@ -10668,7 +10003,6 @@ C6H10O5_Cellulose { specie { - nMoles 1; molWeight 162.144; } thermodynamics @@ -10684,7 +10018,6 @@ C10H12O3_Coniferyl { specie { - nMoles 1; molWeight 180.205; } thermodynamics @@ -10700,7 +10033,6 @@ H2F2 { specie { - nMoles 1; molWeight 40.0127; } thermodynamics @@ -10716,7 +10048,6 @@ C6H11_2M-2ENE-5YL { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -10732,7 +10063,6 @@ C4H7O_2-Methyl-A { specie { - nMoles 1; molWeight 71.0998; } thermodynamics @@ -10748,7 +10078,6 @@ C5H4N__m-Pyridyl { specie { - nMoles 1; molWeight 78.0943; } thermodynamics @@ -10764,7 +10093,6 @@ SiS2__Solid { specie { - nMoles 1; molWeight 92.214; } thermodynamics @@ -10780,7 +10108,6 @@ SF+ { specie { - nMoles 1; molWeight 51.0619; } thermodynamics @@ -10796,7 +10123,6 @@ s-(HgN3)2 { specie { - nMoles 1; molWeight 485.22; } thermodynamics @@ -10812,7 +10138,6 @@ CH3NO__CH2=NH=O { specie { - nMoles 1; molWeight 45.0412; } thermodynamics @@ -10828,7 +10153,6 @@ C22H14__Pentacen { specie { - nMoles 1; molWeight 278.357; } thermodynamics @@ -10844,7 +10168,6 @@ O { specie { - nMoles 1; molWeight 15.9994; } thermodynamics @@ -10860,7 +10183,6 @@ C4H8,tr2-butene { specie { - nMoles 1; molWeight 56.1084; } thermodynamics @@ -10876,7 +10198,6 @@ SOF2 { specie { - nMoles 1; molWeight 86.0602; } thermodynamics @@ -10892,7 +10213,6 @@ C14H9_9-Phenantr { specie { - nMoles 1; molWeight 177.228; } thermodynamics @@ -10908,7 +10228,6 @@ Ag_cr { specie { - nMoles 1; molWeight 107.87; } thermodynamics @@ -10924,7 +10243,6 @@ C6H5Cl_chlorobenz { specie { - nMoles 1; molWeight 112.56; } thermodynamics @@ -10940,7 +10258,6 @@ C2H2O2__HOCCOH { specie { - nMoles 1; molWeight 58.037; } thermodynamics @@ -10956,7 +10273,6 @@ C2HClF2-1,1 { specie { - nMoles 1; molWeight 98.4801; } thermodynamics @@ -10972,7 +10288,6 @@ ClO2___ClOO*___H { specie { - nMoles 1; molWeight 67.4518; } thermodynamics @@ -10988,7 +10303,6 @@ SO2Cl2 { specie { - nMoles 1; molWeight 134.969; } thermodynamics @@ -11004,7 +10318,6 @@ IR(L) { specie { - nMoles 1; molWeight 192.2; } thermodynamics @@ -11020,7 +10333,6 @@ C18H36O2_Stearic { specie { - nMoles 1; molWeight 284.486; } thermodynamics @@ -11036,7 +10348,6 @@ Mn2O3_(S) { specie { - nMoles 1; molWeight 157.874; } thermodynamics @@ -11052,7 +10363,6 @@ C7_linear_singlet { specie { - nMoles 1; molWeight 84.0781; } thermodynamics @@ -11068,7 +10378,6 @@ C5H { specie { - nMoles 1; molWeight 61.0637; } thermodynamics @@ -11084,7 +10393,6 @@ C6H5O__2,4-cyclo { specie { - nMoles 1; molWeight 93.1061; } thermodynamics @@ -11100,7 +10408,6 @@ C24H12__Coronene { specie { - nMoles 1; molWeight 300.363; } thermodynamics @@ -11116,7 +10423,6 @@ C4H5_2-Butayn-1yl { specie { - nMoles 1; molWeight 53.0845; } thermodynamics @@ -11132,7 +10438,6 @@ GeBr3 { specie { - nMoles 1; molWeight 312.293; } thermodynamics @@ -11148,7 +10453,6 @@ C2H2O+_Ethynol+ { specie { - nMoles 1; molWeight 42.0371; } thermodynamics @@ -11164,7 +10468,6 @@ ZrO2(I) { specie { - nMoles 1; molWeight 123.219; } thermodynamics @@ -11180,7 +10483,6 @@ PbF4 { specie { - nMoles 1; molWeight 283.184; } thermodynamics @@ -11196,7 +10498,6 @@ ZnCl2(G) { specie { - nMoles 1; molWeight 136.276; } thermodynamics @@ -11212,7 +10513,6 @@ C4H5_E-1,3-en-1-yl { specie { - nMoles 1; molWeight 53.0845; } thermodynamics @@ -11228,7 +10528,6 @@ CH3N2O3_H2COHN*NO2 { specie { - nMoles 1; molWeight 91.0467; } thermodynamics @@ -11244,7 +10543,6 @@ P(cr)Red { specie { - nMoles 1; molWeight 30.9738; } thermodynamics @@ -11260,7 +10558,6 @@ CH5N2___CH3N*NH2 { specie { - nMoles 1; molWeight 45.0644; } thermodynamics @@ -11276,7 +10573,6 @@ C2H4+ { specie { - nMoles 1; molWeight 28.0536; } thermodynamics @@ -11292,7 +10588,6 @@ N2D2,cis { specie { - nMoles 1; molWeight 32.0416; } thermodynamics @@ -11308,7 +10603,6 @@ C3HBr2*__Radical { specie { - nMoles 1; molWeight 196.843; } thermodynamics @@ -11324,7 +10618,6 @@ CHN2_cyc(-CH-N=N-) { specie { - nMoles 1; molWeight 41.0325; } thermodynamics @@ -11340,7 +10633,6 @@ C2H3Br_Bromoethy { specie { - nMoles 1; molWeight 106.947; } thermodynamics @@ -11356,7 +10648,6 @@ C4H4O4_Fumaric_aci { specie { - nMoles 1; molWeight 116.074; } thermodynamics @@ -11372,7 +10663,6 @@ C5H9_2-en-1-yl { specie { - nMoles 1; molWeight 69.1275; } thermodynamics @@ -11388,7 +10678,6 @@ NH-_anion { specie { - nMoles 1; molWeight 15.0152; } thermodynamics @@ -11404,7 +10693,6 @@ C2S2__S=C=C=S { specie { - nMoles 1; molWeight 88.1503; } thermodynamics @@ -11420,7 +10708,6 @@ H3F3 { specie { - nMoles 1; molWeight 60.0191; } thermodynamics @@ -11436,7 +10723,6 @@ GeBr2 { specie { - nMoles 1; molWeight 232.392; } thermodynamics @@ -11452,7 +10738,6 @@ BOF2 { specie { - nMoles 1; molWeight 64.8072; } thermodynamics @@ -11468,7 +10753,6 @@ BO2 { specie { - nMoles 1; molWeight 42.8098; } thermodynamics @@ -11484,7 +10768,6 @@ C5H8O2_MeCrotanoat { specie { - nMoles 1; molWeight 100.118; } thermodynamics @@ -11500,7 +10783,6 @@ PFCl4 { specie { - nMoles 1; molWeight 191.784; } thermodynamics @@ -11516,7 +10798,6 @@ C11_linear_Single { specie { - nMoles 1; molWeight 132.123; } thermodynamics @@ -11532,7 +10813,6 @@ T2 { specie { - nMoles 1; molWeight 95.8; } thermodynamics @@ -11548,7 +10828,6 @@ HCHO_Formaldehy { specie { - nMoles 1; molWeight 30.0265; } thermodynamics @@ -11564,7 +10843,6 @@ CH4N4O2_nitrogua { specie { - nMoles 1; molWeight 104.069; } thermodynamics @@ -11580,7 +10858,6 @@ BrO_Bromoxyl_rad { specie { - nMoles 1; molWeight 95.9003; } thermodynamics @@ -11596,7 +10873,6 @@ MgTi2O5(L) { specie { - nMoles 1; molWeight 200.109; } thermodynamics @@ -11612,7 +10888,6 @@ Hg(CNO)2_Fulminat { specie { - nMoles 1; molWeight 284.625; } thermodynamics @@ -11628,7 +10903,6 @@ ZrC(L) { specie { - nMoles 1; molWeight 103.231; } thermodynamics @@ -11644,7 +10918,6 @@ S7 { specie { - nMoles 1; molWeight 224.448; } thermodynamics @@ -11660,7 +10933,6 @@ N2O-_O(NN)-_cycl { specie { - nMoles 1; molWeight 44.0133; } thermodynamics @@ -11676,7 +10948,6 @@ C8H7___n-styryl { specie { - nMoles 1; molWeight 103.145; } thermodynamics @@ -11692,7 +10963,6 @@ ZrO { specie { - nMoles 1; molWeight 107.219; } thermodynamics @@ -11708,7 +10978,6 @@ C2H2O2_Oxyranone { specie { - nMoles 1; molWeight 58.037; } thermodynamics @@ -11724,7 +10993,6 @@ C2H4O_OXYRANE { specie { - nMoles 1; molWeight 44.0536; } thermodynamics @@ -11740,7 +11008,6 @@ s-(CH3)2-N-NH2_U { specie { - nMoles 1; molWeight 60.0995; } thermodynamics @@ -11756,7 +11023,6 @@ NH4NO3(II) { specie { - nMoles 1; molWeight 80.0435; } thermodynamics @@ -11772,7 +11038,6 @@ C3H7NO3_amino_acid { specie { - nMoles 1; molWeight 105.094; } thermodynamics @@ -11788,7 +11053,6 @@ C21H44_n-Heneico { specie { - nMoles 1; molWeight 296.585; } thermodynamics @@ -11804,7 +11068,6 @@ PF { specie { - nMoles 1; molWeight 49.9722; } thermodynamics @@ -11820,7 +11083,6 @@ BrCN+___ATcT_C { specie { - nMoles 1; molWeight 105.918; } thermodynamics @@ -11836,7 +11098,6 @@ CH2+_cation { specie { - nMoles 1; molWeight 14.0265; } thermodynamics @@ -11852,7 +11113,6 @@ C5H7O_Cy_C5H7-O* { specie { - nMoles 1; molWeight 83.1109; } thermodynamics @@ -11868,7 +11128,6 @@ C6H7N_Aniline { specie { - nMoles 1; molWeight 93.1294; } thermodynamics @@ -11884,7 +11143,6 @@ I2(cr) { specie { - nMoles 1; molWeight 253.809; } thermodynamics @@ -11900,7 +11158,6 @@ S8 { specie { - nMoles 1; molWeight 256.512; } thermodynamics @@ -11916,7 +11173,6 @@ N2H4(L)_Hydrazin { specie { - nMoles 1; molWeight 32.0453; } thermodynamics @@ -11932,7 +11188,6 @@ C6H8 { specie { - nMoles 1; molWeight 80.1307; } thermodynamics @@ -11948,7 +11203,6 @@ C6H14_2-MePentan { specie { - nMoles 1; molWeight 86.1785; } thermodynamics @@ -11964,7 +11218,6 @@ Ne+ { specie { - nMoles 1; molWeight 20.1825; } thermodynamics @@ -11980,7 +11233,6 @@ D2O2 { specie { - nMoles 1; molWeight 36.027; } thermodynamics @@ -11996,7 +11248,6 @@ CHCl=CH* { specie { - nMoles 1; molWeight 61.4912; } thermodynamics @@ -12012,7 +11263,6 @@ C3O2 { specie { - nMoles 1; molWeight 68.0323; } thermodynamics @@ -12028,7 +11278,6 @@ C3H3NS_Thiazole { specie { - nMoles 1; molWeight 85.1281; } thermodynamics @@ -12044,7 +11293,6 @@ Zn+ { specie { - nMoles 1; molWeight 65.3695; } thermodynamics @@ -12060,7 +11308,6 @@ C3H3I_CH2=C=CHI { specie { - nMoles 1; molWeight 165.962; } thermodynamics @@ -12076,7 +11323,6 @@ CH2N__H2C=N* { specie { - nMoles 1; molWeight 28.0338; } thermodynamics @@ -12092,7 +11338,6 @@ C4H4__1-butene-3 { specie { - nMoles 1; molWeight 52.0765; } thermodynamics @@ -12108,7 +11353,6 @@ HClO2 { specie { - nMoles 1; molWeight 68.4598; } thermodynamics @@ -12124,7 +11368,6 @@ C4H8O_T.H.Furan { specie { - nMoles 1; molWeight 72.1078; } thermodynamics @@ -12140,7 +11383,6 @@ HNOH- { specie { - nMoles 1; molWeight 32.0226; } thermodynamics @@ -12156,7 +11398,6 @@ C8H8_Benzocybutan { specie { - nMoles 1; molWeight 104.153; } thermodynamics @@ -12172,7 +11413,6 @@ C2H5+__Ethyl_cat { specie { - nMoles 1; molWeight 29.0616; } thermodynamics @@ -12188,7 +11428,6 @@ O+ { specie { - nMoles 1; molWeight 15.9989; } thermodynamics @@ -12204,7 +11443,6 @@ C12H5Cl4O3_Rad { specie { - nMoles 1; molWeight 338.984; } thermodynamics @@ -12220,7 +11458,6 @@ C2D4_Ethylene-D4 { specie { - nMoles 1; molWeight 32.0787; } thermodynamics @@ -12236,7 +11473,6 @@ C6H14_3-MethylPe { specie { - nMoles 1; molWeight 86.1785; } thermodynamics @@ -12252,7 +11488,6 @@ C2H5O_CH3CH*OH { specie { - nMoles 1; molWeight 45.0616; } thermodynamics @@ -12268,7 +11503,6 @@ C3H3Cl_3CyClPropen { specie { - nMoles 1; molWeight 74.5104; } thermodynamics @@ -12284,7 +11518,6 @@ C12H5OCl3O3 { specie { - nMoles 1; molWeight 303.531; } thermodynamics @@ -12300,7 +11533,6 @@ BH { specie { - nMoles 1; molWeight 11.819; } thermodynamics @@ -12316,7 +11548,6 @@ B2Cl4 { specie { - nMoles 1; molWeight 163.434; } thermodynamics @@ -12332,7 +11563,6 @@ C6H6_2,4-Hexadiyn { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -12348,7 +11578,6 @@ C3H3N__CH2=CHCN { specie { - nMoles 1; molWeight 53.0641; } thermodynamics @@ -12364,7 +11593,6 @@ C6H12O_Cy-hexanol { specie { - nMoles 1; molWeight 100.162; } thermodynamics @@ -12380,7 +11608,6 @@ MgSO4(L) { specie { - nMoles 1; molWeight 120.374; } thermodynamics @@ -12396,7 +11623,6 @@ C10H9_fenylbutadie { specie { - nMoles 1; molWeight 129.183; } thermodynamics @@ -12412,7 +11638,6 @@ Zr { specie { - nMoles 1; molWeight 91.22; } thermodynamics @@ -12428,7 +11653,6 @@ C3HCl2*1,1-Radical { specie { - nMoles 1; molWeight 107.947; } thermodynamics @@ -12444,7 +11668,6 @@ PbI2 { specie { - nMoles 1; molWeight 460.999; } thermodynamics @@ -12460,7 +11683,6 @@ NCN- { specie { - nMoles 1; molWeight 40.0251; } thermodynamics @@ -12476,7 +11698,6 @@ C14H9_1-Antryl_R { specie { - nMoles 1; molWeight 177.228; } thermodynamics @@ -12492,7 +11713,6 @@ P(L) { specie { - nMoles 1; molWeight 30.9738; } thermodynamics @@ -12508,7 +11728,6 @@ CH3OO+__cation { specie { - nMoles 1; molWeight 47.0333; } thermodynamics @@ -12524,7 +11743,6 @@ C18H12_Triphenyle { specie { - nMoles 1; molWeight 228.296; } thermodynamics @@ -12540,7 +11758,6 @@ C5H9OH__Cyclopen { specie { - nMoles 1; molWeight 86.1349; } thermodynamics @@ -12556,7 +11773,6 @@ CH3NH2+_cation { specie { - nMoles 1; molWeight 31.0572; } thermodynamics @@ -12572,7 +11788,6 @@ o-C6H4ClO_Radical { specie { - nMoles 1; molWeight 127.551; } thermodynamics @@ -12588,7 +11803,6 @@ C16H34_Hexadecan { specie { - nMoles 1; molWeight 226.449; } thermodynamics @@ -12604,7 +11818,6 @@ Sb2 { specie { - nMoles 1; molWeight 243.5; } thermodynamics @@ -12620,7 +11833,6 @@ Si(cr) { specie { - nMoles 1; molWeight 28.086; } thermodynamics @@ -12636,7 +11848,6 @@ C6H14O_3-Hexanol { specie { - nMoles 1; molWeight 102.178; } thermodynamics @@ -12652,7 +11863,6 @@ C4H6O2_Diacetyl { specie { - nMoles 1; molWeight 86.0912; } thermodynamics @@ -12668,7 +11878,6 @@ Al2O2 { specie { - nMoles 1; molWeight 85.9618; } thermodynamics @@ -12684,7 +11893,6 @@ C4H8O__Methyl_Al { specie { - nMoles 1; molWeight 72.1078; } thermodynamics @@ -12700,7 +11908,6 @@ C7H7+_C5H4*CH=CH2 { specie { - nMoles 1; molWeight 91.1333; } thermodynamics @@ -12716,7 +11923,6 @@ Fe2(SO4)3(S) { specie { - nMoles 1; molWeight 399.879; } thermodynamics @@ -12732,7 +11938,6 @@ BrF5 { specie { - nMoles 1; molWeight 174.893; } thermodynamics @@ -12748,7 +11953,6 @@ Cr(OH)6 { specie { - nMoles 1; molWeight 154.04; } thermodynamics @@ -12764,7 +11968,6 @@ MgCl+ { specie { - nMoles 1; molWeight 59.7645; } thermodynamics @@ -12780,7 +11983,6 @@ C8H16,1-octene { specie { - nMoles 1; molWeight 112.217; } thermodynamics @@ -12796,7 +11998,6 @@ NiO(cr)B { specie { - nMoles 1; molWeight 74.7094; } thermodynamics @@ -12812,7 +12013,6 @@ C2H2O__Oxyrene { specie { - nMoles 1; molWeight 42.0376; } thermodynamics @@ -12828,7 +12028,6 @@ C3H3_allenyl { specie { - nMoles 1; molWeight 39.0574; } thermodynamics @@ -12844,7 +12043,6 @@ C5H9_1buten3m4yl { specie { - nMoles 1; molWeight 69.1275; } thermodynamics @@ -12860,7 +12058,6 @@ SbCl_singlet { specie { - nMoles 1; molWeight 157.203; } thermodynamics @@ -12876,7 +12073,6 @@ C2HBr4_1,1,1,2 { specie { - nMoles 1; molWeight 344.634; } thermodynamics @@ -12892,7 +12088,6 @@ C6H6O__2,4-cyclo { specie { - nMoles 1; molWeight 94.1141; } thermodynamics @@ -12908,7 +12103,6 @@ N4_tetrahedral { specie { - nMoles 1; molWeight 56.0268; } thermodynamics @@ -12924,7 +12118,6 @@ IO3 { specie { - nMoles 1; molWeight 174.903; } thermodynamics @@ -12940,7 +12133,6 @@ C2H4O-__Acetalde { specie { - nMoles 1; molWeight 44.0541; } thermodynamics @@ -12956,7 +12148,6 @@ C9H4__C(CCH)4 { specie { - nMoles 1; molWeight 112.132; } thermodynamics @@ -12972,7 +12163,6 @@ C2H5O-__Ethoxy_a { specie { - nMoles 1; molWeight 45.0621; } thermodynamics @@ -12988,7 +12178,6 @@ C12H4Cl5O2_2p,4, { specie { - nMoles 1; molWeight 357.429; } thermodynamics @@ -13004,7 +12193,6 @@ BiCl3 { specie { - nMoles 1; molWeight 315.339; } thermodynamics @@ -13020,7 +12208,6 @@ C3H2(1)CyPropen { specie { - nMoles 1; molWeight 38.0494; } thermodynamics @@ -13036,7 +12223,6 @@ BBr2 { specie { - nMoles 1; molWeight 170.613; } thermodynamics @@ -13052,7 +12238,6 @@ C6H8__1,4-Cycloh { specie { - nMoles 1; molWeight 80.1307; } thermodynamics @@ -13068,7 +12253,6 @@ H2O(cr) { specie { - nMoles 1; molWeight 18.0153; } thermodynamics @@ -13084,7 +12268,6 @@ Fe+ { specie { - nMoles 1; molWeight 55.8465; } thermodynamics @@ -13100,7 +12283,6 @@ C4H5_1-Butayn-3yl { specie { - nMoles 1; molWeight 53.0845; } thermodynamics @@ -13116,7 +12298,6 @@ s-(CH3)2N-NO2 { specie { - nMoles 1; molWeight 90.0823; } thermodynamics @@ -13132,7 +12313,6 @@ C5H11,t-pentyl { specie { - nMoles 1; molWeight 71.1434; } thermodynamics @@ -13148,7 +12328,6 @@ PCl2 { specie { - nMoles 1; molWeight 101.88; } thermodynamics @@ -13164,7 +12343,6 @@ C10H9_2-hydro_Rad { specie { - nMoles 1; molWeight 129.183; } thermodynamics @@ -13180,7 +12358,6 @@ PbI4 { specie { - nMoles 1; molWeight 714.808; } thermodynamics @@ -13196,7 +12373,6 @@ C7H16(L)_n-Heptan { specie { - nMoles 1; molWeight 100.206; } thermodynamics @@ -13212,7 +12388,6 @@ CrN { specie { - nMoles 1; molWeight 66.0027; } thermodynamics @@ -13228,7 +12403,6 @@ C3H5OH__Propenol { specie { - nMoles 1; molWeight 58.0807; } thermodynamics @@ -13244,7 +12418,6 @@ C3H3-_CH2=C=CH*- { specie { - nMoles 1; molWeight 39.0579; } thermodynamics @@ -13260,7 +12433,6 @@ C2HBr5 { specie { - nMoles 1; molWeight 424.535; } thermodynamics @@ -13276,7 +12448,6 @@ C6H14_2,2-DMButan { specie { - nMoles 1; molWeight 86.1785; } thermodynamics @@ -13292,7 +12463,6 @@ s-1-C10H7CHO { specie { - nMoles 1; molWeight 156.186; } thermodynamics @@ -13308,7 +12478,6 @@ S2- { specie { - nMoles 1; molWeight 64.1285; } thermodynamics @@ -13324,7 +12493,6 @@ C6H10_CyC5H7-CH3 { specie { - nMoles 1; molWeight 82.1466; } thermodynamics @@ -13340,7 +12508,6 @@ C3H3__Propargyl { specie { - nMoles 1; molWeight 39.0574; } thermodynamics @@ -13356,7 +12523,6 @@ C4H7__2-me-allyl { specie { - nMoles 1; molWeight 55.1004; } thermodynamics @@ -13372,7 +12538,6 @@ SiF2 { specie { - nMoles 1; molWeight 66.0828; } thermodynamics @@ -13388,7 +12553,6 @@ C5H3Cl3O_1-hydro { specie { - nMoles 1; molWeight 185.438; } thermodynamics @@ -13404,7 +12568,6 @@ s-(CH2I)2_DiIodoet { specie { - nMoles 1; molWeight 281.863; } thermodynamics @@ -13420,7 +12583,6 @@ C6H5O_phenyox_ra { specie { - nMoles 1; molWeight 93.1061; } thermodynamics @@ -13436,7 +12598,6 @@ C10H7I__1-Iodona { specie { - nMoles 1; molWeight 254.072; } thermodynamics @@ -13452,7 +12613,6 @@ C6H { specie { - nMoles 1; molWeight 73.0749; } thermodynamics @@ -13468,7 +12628,6 @@ C2Cl3_RAD { specie { - nMoles 1; molWeight 130.381; } thermodynamics @@ -13484,7 +12643,6 @@ C5F6___CycloPerF { specie { - nMoles 1; molWeight 174.046; } thermodynamics @@ -13500,7 +12658,6 @@ CH2Br-CH2Br { specie { - nMoles 1; molWeight 187.856; } thermodynamics @@ -13516,7 +12673,6 @@ AlH2 { specie { - nMoles 1; molWeight 28.9974; } thermodynamics @@ -13532,7 +12688,6 @@ HNNH-__cis____HF { specie { - nMoles 1; molWeight 30.0299; } thermodynamics @@ -13548,7 +12703,6 @@ HCO3-__gas { specie { - nMoles 1; molWeight 61.0179; } thermodynamics @@ -13564,7 +12718,6 @@ CF3I_TrifluoroIo { specie { - nMoles 1; molWeight 195.911; } thermodynamics @@ -13580,7 +12733,6 @@ CH2N2_H2C=N=N { specie { - nMoles 1; molWeight 42.0405; } thermodynamics @@ -13596,7 +12748,6 @@ Cu2 { specie { - nMoles 1; molWeight 127.08; } thermodynamics @@ -13612,7 +12763,6 @@ C6H8_CY_C5H5-1-CH3 { specie { - nMoles 1; molWeight 80.1307; } thermodynamics @@ -13628,7 +12778,6 @@ C4H5O2_2MeAcrylat { specie { - nMoles 1; molWeight 85.0833; } thermodynamics @@ -13644,7 +12793,6 @@ C5H12O_MTBE { specie { - nMoles 1; molWeight 88.1508; } thermodynamics @@ -13660,7 +12808,6 @@ Ca(a) { specie { - nMoles 1; molWeight 40.08; } thermodynamics @@ -13676,7 +12823,6 @@ Bi2___GAS { specie { - nMoles 1; molWeight 417.96; } thermodynamics @@ -13692,7 +12838,6 @@ CFBr3 { specie { - nMoles 1; molWeight 270.712; } thermodynamics @@ -13708,7 +12853,6 @@ C5H7_Cy-1en-4-yl { specie { - nMoles 1; molWeight 67.1115; } thermodynamics @@ -13724,7 +12868,6 @@ C2H5O2_HOCH2CH2O { specie { - nMoles 1; molWeight 61.061; } thermodynamics @@ -13740,7 +12883,6 @@ ZrF________GAS { specie { - nMoles 1; molWeight 110.218; } thermodynamics @@ -13756,7 +12898,6 @@ PbF3 { specie { - nMoles 1; molWeight 264.185; } thermodynamics @@ -13772,7 +12913,6 @@ C2H3__Vinyl_Radi { specie { - nMoles 1; molWeight 27.0462; } thermodynamics @@ -13788,7 +12928,6 @@ C3H8 { specie { - nMoles 1; molWeight 44.0972; } thermodynamics @@ -13804,7 +12943,6 @@ C3H5NO2_NitroCy { specie { - nMoles 1; molWeight 87.0788; } thermodynamics @@ -13820,7 +12958,6 @@ C6H13__2M-5yl { specie { - nMoles 1; molWeight 85.1705; } thermodynamics @@ -13836,7 +12973,6 @@ Po_Polonium_(cr) { specie { - nMoles 1; molWeight 210; } thermodynamics @@ -13852,7 +12988,6 @@ NITROGLICERINE { specie { - nMoles 1; molWeight 227.088; } thermodynamics @@ -13868,7 +13003,6 @@ BiF3 { specie { - nMoles 1; molWeight 265.975; } thermodynamics @@ -13884,7 +13018,6 @@ C4H9_s-butyl { specie { - nMoles 1; molWeight 57.1163; } thermodynamics @@ -13900,7 +13033,6 @@ C2F3 { specie { - nMoles 1; molWeight 81.0175; } thermodynamics @@ -13916,7 +13048,6 @@ C3HCl2*__Radical { specie { - nMoles 1; molWeight 107.947; } thermodynamics @@ -13932,7 +13063,6 @@ Pd(g)__Paladium { specie { - nMoles 1; molWeight 106.4; } thermodynamics @@ -13948,7 +13078,6 @@ C2H5F { specie { - nMoles 1; molWeight 48.0606; } thermodynamics @@ -13964,7 +13093,6 @@ C9H7N_QUINOLINE { specie { - nMoles 1; molWeight 129.163; } thermodynamics @@ -13980,7 +13108,6 @@ C6H6_Fulvene { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -13996,7 +13123,6 @@ Fe(a) { specie { - nMoles 1; molWeight 55.847; } thermodynamics @@ -14012,7 +13138,6 @@ Fe- { specie { - nMoles 1; molWeight 55.8475; } thermodynamics @@ -14028,7 +13153,6 @@ C2(NO2)4_NO_HF { specie { - nMoles 1; molWeight 208.044; } thermodynamics @@ -14044,7 +13168,6 @@ FSSF_Difluorodis { specie { - nMoles 1; molWeight 102.125; } thermodynamics @@ -14060,7 +13183,6 @@ PbO { specie { - nMoles 1; molWeight 223.189; } thermodynamics @@ -14076,7 +13198,6 @@ CH3CH__singlet { specie { - nMoles 1; molWeight 28.0542; } thermodynamics @@ -14092,7 +13213,6 @@ C5H4_1,2_diene4yne { specie { - nMoles 1; molWeight 64.0876; } thermodynamics @@ -14108,7 +13228,6 @@ C7H15__NEOPENTYL-2 { specie { - nMoles 1; molWeight 99.1976; } thermodynamics @@ -14124,7 +13243,6 @@ MgSO4(II) { specie { - nMoles 1; molWeight 120.374; } thermodynamics @@ -14140,7 +13258,6 @@ Ni+ { specie { - nMoles 1; molWeight 58.7095; } thermodynamics @@ -14156,7 +13273,6 @@ N2O_cyclo_O(NN) { specie { - nMoles 1; molWeight 44.0128; } thermodynamics @@ -14172,7 +13288,6 @@ C2H3O_Oxyrane_Rad { specie { - nMoles 1; molWeight 43.0456; } thermodynamics @@ -14188,7 +13303,6 @@ S2Cl { specie { - nMoles 1; molWeight 99.581; } thermodynamics @@ -14204,7 +13318,6 @@ SnH4 { specie { - nMoles 1; molWeight 122.722; } thermodynamics @@ -14220,7 +13333,6 @@ NOH+_cation { specie { - nMoles 1; molWeight 31.0135; } thermodynamics @@ -14236,7 +13348,6 @@ C3H2Cl2__1,2_Dic { specie { - nMoles 1; molWeight 108.955; } thermodynamics @@ -14252,7 +13363,6 @@ O_singlet_(excite) { specie { - nMoles 1; molWeight 15.9994; } thermodynamics @@ -14268,7 +13378,6 @@ C3H4O__Acrolein { specie { - nMoles 1; molWeight 56.0647; } thermodynamics @@ -14284,7 +13393,6 @@ C6H13_n-hexyl { specie { - nMoles 1; molWeight 85.1705; } thermodynamics @@ -14300,7 +13408,6 @@ C2Cl3F3_FC-113 { specie { - nMoles 1; molWeight 187.377; } thermodynamics @@ -14316,7 +13423,6 @@ HI { specie { - nMoles 1; molWeight 127.912; } thermodynamics @@ -14332,7 +13438,6 @@ C2HF2__CHF=CF(E) { specie { - nMoles 1; molWeight 63.0271; } thermodynamics @@ -14348,7 +13453,6 @@ Al2O3(a) { specie { - nMoles 1; molWeight 101.961; } thermodynamics @@ -14364,7 +13468,6 @@ CD { specie { - nMoles 1; molWeight 14.0252; } thermodynamics @@ -14380,7 +13483,6 @@ N2O+_O(NN)+_cycl { specie { - nMoles 1; molWeight 44.0123; } thermodynamics @@ -14396,7 +13498,6 @@ C4H6S_2,5-dihydro { specie { - nMoles 1; molWeight 86.1564; } thermodynamics @@ -14412,7 +13513,6 @@ Pt { specie { - nMoles 1; molWeight 195.09; } thermodynamics @@ -14428,7 +13528,6 @@ C3H6O2_Hydroaceto { specie { - nMoles 1; molWeight 74.0801; } thermodynamics @@ -14444,7 +13543,6 @@ C2H4O2+_CH3COOH+ { specie { - nMoles 1; molWeight 60.0524; } thermodynamics @@ -14460,7 +13558,6 @@ C12H8S_DiBenzoTh { specie { - nMoles 1; molWeight 184.262; } thermodynamics @@ -14476,7 +13573,6 @@ W(L) { specie { - nMoles 1; molWeight 183.85; } thermodynamics @@ -14492,7 +13588,6 @@ BH2 { specie { - nMoles 1; molWeight 12.8269; } thermodynamics @@ -14508,7 +13603,6 @@ H3PO4(cr) { specie { - nMoles 1; molWeight 97.9953; } thermodynamics @@ -14524,7 +13618,6 @@ Mg2TiO4(L) { specie { - nMoles 1; molWeight 160.522; } thermodynamics @@ -14540,7 +13633,6 @@ Br2(L) { specie { - nMoles 1; molWeight 159.802; } thermodynamics @@ -14556,7 +13648,6 @@ C13H9N_PHENANTHRI { specie { - nMoles 1; molWeight 179.223; } thermodynamics @@ -14572,7 +13663,6 @@ NiS(L) { specie { - nMoles 1; molWeight 90.774; } thermodynamics @@ -14588,7 +13678,6 @@ CH2-_anion { specie { - nMoles 1; molWeight 14.0276; } thermodynamics @@ -14604,7 +13693,6 @@ C5H2_*HC=C=C=C=C { specie { - nMoles 1; molWeight 62.0717; } thermodynamics @@ -14620,7 +13708,6 @@ S-OH { specie { - nMoles 1; molWeight 49.0714; } thermodynamics @@ -14636,7 +13723,6 @@ C5H9O2_MeButyratC3 { specie { - nMoles 1; molWeight 101.126; } thermodynamics @@ -14652,7 +13738,6 @@ C16H9_1-Pyrenyl { specie { - nMoles 1; molWeight 201.25; } thermodynamics @@ -14668,7 +13753,6 @@ C7H10N2O2_BiCyclo { specie { - nMoles 1; molWeight 154.17; } thermodynamics @@ -14684,7 +13768,6 @@ NO3+ { specie { - nMoles 1; molWeight 62.0044; } thermodynamics @@ -14700,7 +13783,6 @@ HFCO { specie { - nMoles 1; molWeight 48.0169; } thermodynamics @@ -14716,7 +13798,6 @@ CrO2Cl2 { specie { - nMoles 1; molWeight 154.901; } thermodynamics @@ -14732,7 +13813,6 @@ FeS(b) { specie { - nMoles 1; molWeight 87.911; } thermodynamics @@ -14748,7 +13828,6 @@ C5H5+_1yne3ene5yl { specie { - nMoles 1; molWeight 65.0951; } thermodynamics @@ -14764,7 +13843,6 @@ Fe { specie { - nMoles 1; molWeight 55.847; } thermodynamics @@ -14780,7 +13858,6 @@ C2Br { specie { - nMoles 1; molWeight 103.923; } thermodynamics @@ -14796,7 +13873,6 @@ HNCO+ { specie { - nMoles 1; molWeight 43.0252; } thermodynamics @@ -14812,7 +13888,6 @@ C6H11__1en-2M4yl { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -14828,7 +13903,6 @@ C3H4N4O6_1,3,3- { specie { - nMoles 1; molWeight 192.089; } thermodynamics @@ -14844,7 +13918,6 @@ CH3SH_methyl_mer { specie { - nMoles 1; molWeight 48.107; } thermodynamics @@ -14860,7 +13933,6 @@ C7H8__Toluene { specie { - nMoles 1; molWeight 92.1418; } thermodynamics @@ -14876,7 +13948,6 @@ C6H2Cl3O3_Sym_BiCy { specie { - nMoles 1; molWeight 228.44; } thermodynamics @@ -14892,7 +13963,6 @@ s-1,5-C6H4__trans { specie { - nMoles 1; molWeight 76.0988; } thermodynamics @@ -14908,7 +13978,6 @@ CHBr { specie { - nMoles 1; molWeight 92.92; } thermodynamics @@ -14924,7 +13993,6 @@ C6H6_1,2,4,5 { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -14940,7 +14008,6 @@ CH2CO__ketene { specie { - nMoles 1; molWeight 42.0376; } thermodynamics @@ -14956,7 +14023,6 @@ C3H4__cyPropene { specie { - nMoles 1; molWeight 40.0653; } thermodynamics @@ -14972,7 +14038,6 @@ KNO3(G) { specie { - nMoles 1; molWeight 101.107; } thermodynamics @@ -14988,7 +14053,6 @@ C8H7N__Indole { specie { - nMoles 1; molWeight 117.152; } thermodynamics @@ -15004,7 +14068,6 @@ C(cr)_Diamond { specie { - nMoles 1; molWeight 12.0112; } thermodynamics @@ -15020,7 +14083,6 @@ C7F16 { specie { - nMoles 1; molWeight 388.052; } thermodynamics @@ -15036,7 +14098,6 @@ PO3 { specie { - nMoles 1; molWeight 78.972; } thermodynamics @@ -15052,7 +14113,6 @@ PF4Cl { specie { - nMoles 1; molWeight 142.42; } thermodynamics @@ -15068,7 +14128,6 @@ C5H6O_3-Me_Furan { specie { - nMoles 1; molWeight 82.103; } thermodynamics @@ -15084,7 +14143,6 @@ H2O2 { specie { - nMoles 1; molWeight 34.0147; } thermodynamics @@ -15100,7 +14158,6 @@ C13H10__Phenalene { specie { - nMoles 1; molWeight 166.225; } thermodynamics @@ -15116,7 +14173,6 @@ W(cr) { specie { - nMoles 1; molWeight 183.85; } thermodynamics @@ -15132,7 +14188,6 @@ CS2 { specie { - nMoles 1; molWeight 76.1392; } thermodynamics @@ -15148,7 +14203,6 @@ H2- { specie { - nMoles 1; molWeight 2.01648; } thermodynamics @@ -15164,7 +14218,6 @@ C3H3F2_*CF2CH=CH2 { specie { - nMoles 1; molWeight 77.0542; } thermodynamics @@ -15180,7 +14233,6 @@ N2H3+__Hydrazine { specie { - nMoles 1; molWeight 31.0368; } thermodynamics @@ -15196,7 +14248,6 @@ PH { specie { - nMoles 1; molWeight 31.9818; } thermodynamics @@ -15212,7 +14263,6 @@ C10H19__1-deceny { specie { - nMoles 1; molWeight 139.263; } thermodynamics @@ -15228,7 +14278,6 @@ NF { specie { - nMoles 1; molWeight 33.0051; } thermodynamics @@ -15244,7 +14293,6 @@ C3H6O_Acetone { specie { - nMoles 1; molWeight 58.0807; } thermodynamics @@ -15260,7 +14308,6 @@ MoO2 { specie { - nMoles 1; molWeight 127.939; } thermodynamics @@ -15276,7 +14323,6 @@ C32H13_OVALENYL { specie { - nMoles 1; molWeight 397.46; } thermodynamics @@ -15292,7 +14338,6 @@ C2Cl2 { specie { - nMoles 1; molWeight 94.9283; } thermodynamics @@ -15308,7 +14353,6 @@ C6H14_2,3-DiMeth { specie { - nMoles 1; molWeight 86.1785; } thermodynamics @@ -15324,7 +14368,6 @@ HO2 { specie { - nMoles 1; molWeight 33.0068; } thermodynamics @@ -15340,7 +14383,6 @@ C5H6N2O2_Thymine { specie { - nMoles 1; molWeight 126.116; } thermodynamics @@ -15356,7 +14398,6 @@ C7H10_25C5H4(CH3)2 { specie { - nMoles 1; molWeight 94.1578; } thermodynamics @@ -15372,7 +14413,6 @@ Zr(b) { specie { - nMoles 1; molWeight 91.22; } thermodynamics @@ -15388,7 +14428,6 @@ SiF4 { specie { - nMoles 1; molWeight 104.08; } thermodynamics @@ -15404,7 +14443,6 @@ Br2_Dibromine { specie { - nMoles 1; molWeight 159.802; } thermodynamics @@ -15420,7 +14458,6 @@ COF2 { specie { - nMoles 1; molWeight 66.0074; } thermodynamics @@ -15436,7 +14473,6 @@ Fe(OH)2 { specie { - nMoles 1; molWeight 89.8617; } thermodynamics @@ -15452,7 +14488,6 @@ C4H4_CYbutadiene { specie { - nMoles 1; molWeight 52.0765; } thermodynamics @@ -15468,7 +14503,6 @@ C6T6_Benzene_T-6 { specie { - nMoles 1; molWeight 84.1515; } thermodynamics @@ -15484,7 +14518,6 @@ C25H52__Pentacosa { specie { - nMoles 1; molWeight 352.693; } thermodynamics @@ -15500,7 +14533,6 @@ C3_singlet { specie { - nMoles 1; molWeight 36.0335; } thermodynamics @@ -15516,7 +14548,6 @@ SF2- { specie { - nMoles 1; molWeight 70.0613; } thermodynamics @@ -15532,7 +14563,6 @@ C5H4_1,3-diyne { specie { - nMoles 1; molWeight 64.0876; } thermodynamics @@ -15548,7 +14578,6 @@ HNC { specie { - nMoles 1; molWeight 27.0258; } thermodynamics @@ -15564,7 +14593,6 @@ ClO3___Chlorate { specie { - nMoles 1; molWeight 83.4512; } thermodynamics @@ -15580,7 +14608,6 @@ Al(cr) { specie { - nMoles 1; molWeight 26.9815; } thermodynamics @@ -15596,7 +14623,6 @@ HNC+ { specie { - nMoles 1; molWeight 27.0253; } thermodynamics @@ -15612,7 +14638,6 @@ Xe+ { specie { - nMoles 1; molWeight 131.299; } thermodynamics @@ -15628,7 +14653,6 @@ C6H7__1,4-CyDiEne { specie { - nMoles 1; molWeight 79.1227; } thermodynamics @@ -15644,7 +14668,6 @@ Mo(cr) { specie { - nMoles 1; molWeight 95.94; } thermodynamics @@ -15660,7 +14683,6 @@ Al2O2+ { specie { - nMoles 1; molWeight 85.9613; } thermodynamics @@ -15676,7 +14698,6 @@ NH3+_cation { specie { - nMoles 1; molWeight 17.0301; } thermodynamics @@ -15692,7 +14713,6 @@ NH2F { specie { - nMoles 1; molWeight 35.021; } thermodynamics @@ -15708,7 +14728,6 @@ C2H4Cl_betaClEthyl { specie { - nMoles 1; molWeight 63.5072; } thermodynamics @@ -15724,7 +14743,6 @@ C5H8__Isoprene { specie { - nMoles 1; molWeight 68.1195; } thermodynamics @@ -15740,7 +14758,6 @@ Bi(L) { specie { - nMoles 1; molWeight 208.98; } thermodynamics @@ -15756,7 +14773,6 @@ C12H4Cl4O_2367 { specie { - nMoles 1; molWeight 305.977; } thermodynamics @@ -15772,7 +14788,6 @@ CO+ { specie { - nMoles 1; molWeight 28.01; } thermodynamics @@ -15788,7 +14803,6 @@ CH2Cl2 { specie { - nMoles 1; molWeight 84.9331; } thermodynamics @@ -15804,7 +14818,6 @@ C4H6,cyclo- { specie { - nMoles 1; molWeight 54.0924; } thermodynamics @@ -15820,7 +14833,6 @@ MgTi2O5(S) { specie { - nMoles 1; molWeight 200.109; } thermodynamics @@ -15836,7 +14848,6 @@ C6H5Br_Bromobenz { specie { - nMoles 1; molWeight 157.008; } thermodynamics @@ -15852,7 +14863,6 @@ C7H7O___C6H5CH2O { specie { - nMoles 1; molWeight 107.133; } thermodynamics @@ -15868,7 +14878,6 @@ C2H5Br { specie { - nMoles 1; molWeight 108.963; } thermodynamics @@ -15884,7 +14893,6 @@ C12H8O2 { specie { - nMoles 1; molWeight 184.196; } thermodynamics @@ -15900,7 +14908,6 @@ CBrF3_FREON_1301 { specie { - nMoles 1; molWeight 148.907; } thermodynamics @@ -15916,7 +14923,6 @@ PbS2 { specie { - nMoles 1; molWeight 271.318; } thermodynamics @@ -15932,7 +14938,6 @@ Zn { specie { - nMoles 1; molWeight 65.37; } thermodynamics @@ -15948,7 +14953,6 @@ C19H32O2_meLinolen { specie { - nMoles 1; molWeight 292.466; } thermodynamics @@ -15964,7 +14968,6 @@ C18H34_1-Octadecy { specie { - nMoles 1; molWeight 250.472; } thermodynamics @@ -15980,7 +14983,6 @@ C2HCl { specie { - nMoles 1; molWeight 60.4833; } thermodynamics @@ -15996,7 +14998,6 @@ C5H5O__1-oxy-1,3- { specie { - nMoles 1; molWeight 81.095; } thermodynamics @@ -16012,7 +15013,6 @@ CH3NO_Nitrosomethy { specie { - nMoles 1; molWeight 45.0412; } thermodynamics @@ -16028,7 +15028,6 @@ MgOH { specie { - nMoles 1; molWeight 41.3194; } thermodynamics @@ -16044,7 +15043,6 @@ C12H24_CyDoDecane { specie { - nMoles 1; molWeight 168.325; } thermodynamics @@ -16060,7 +15058,6 @@ Na(g) { specie { - nMoles 1; molWeight 22.9898; } thermodynamics @@ -16076,7 +15073,6 @@ H4F4 { specie { - nMoles 1; molWeight 80.0255; } thermodynamics @@ -16092,7 +15088,6 @@ HO2- { specie { - nMoles 1; molWeight 33.0073; } thermodynamics @@ -16108,7 +15103,6 @@ C10H6_Naphtyne { specie { - nMoles 1; molWeight 126.159; } thermodynamics @@ -16124,7 +15118,6 @@ Ge2 { specie { - nMoles 1; molWeight 145.18; } thermodynamics @@ -16140,7 +15133,6 @@ C2H4O2Cl2 { specie { - nMoles 1; molWeight 130.959; } thermodynamics @@ -16156,7 +15148,6 @@ MgF2(L) { specie { - nMoles 1; molWeight 62.3088; } thermodynamics @@ -16172,7 +15163,6 @@ CH3 { specie { - nMoles 1; molWeight 15.0351; } thermodynamics @@ -16188,7 +15178,6 @@ C12H8Cl2O2_6,6-( { specie { - nMoles 1; molWeight 255.102; } thermodynamics @@ -16204,7 +15193,6 @@ Al(OH)2 { specie { - nMoles 1; molWeight 60.9962; } thermodynamics @@ -16220,7 +15208,6 @@ CF2H-CClF2_FC-124A { specie { - nMoles 1; molWeight 136.477; } thermodynamics @@ -16236,7 +15223,6 @@ C5H2Cl2O_3,4-Cyc { specie { - nMoles 1; molWeight 148.977; } thermodynamics @@ -16252,7 +15238,6 @@ Mg(cr) { specie { - nMoles 1; molWeight 24.312; } thermodynamics @@ -16268,7 +15253,6 @@ P4O6 { specie { - nMoles 1; molWeight 219.892; } thermodynamics @@ -16284,7 +15268,6 @@ C4H7O_2-Butanone { specie { - nMoles 1; molWeight 71.0998; } thermodynamics @@ -16300,7 +15283,6 @@ C4H7N___PropylCN { specie { - nMoles 1; molWeight 69.1071; } thermodynamics @@ -16316,7 +15298,6 @@ MnS___Liquid { specie { - nMoles 1; molWeight 87.002; } thermodynamics @@ -16332,7 +15313,6 @@ C2H2F2__FC-1132A { specie { - nMoles 1; molWeight 64.035; } thermodynamics @@ -16348,7 +15328,6 @@ C5H11N_Piperidine { specie { - nMoles 1; molWeight 85.1501; } thermodynamics @@ -16364,7 +15343,6 @@ C13H9N__ACRIDINE { specie { - nMoles 1; molWeight 179.223; } thermodynamics @@ -16380,7 +15358,6 @@ C4H7__trans-1-Bu { specie { - nMoles 1; molWeight 55.1004; } thermodynamics @@ -16396,7 +15373,6 @@ C4H { specie { - nMoles 1; molWeight 49.0526; } thermodynamics @@ -16412,7 +15388,6 @@ Cl2O { specie { - nMoles 1; molWeight 86.9054; } thermodynamics @@ -16428,7 +15403,6 @@ CH3CBr3_111 { specie { - nMoles 1; molWeight 266.749; } thermodynamics @@ -16444,7 +15418,6 @@ n-C4H10O2_n-perox { specie { - nMoles 1; molWeight 90.1231; } thermodynamics @@ -16460,7 +15433,6 @@ O3- { specie { - nMoles 1; molWeight 47.9987; } thermodynamics @@ -16476,7 +15448,6 @@ C5H7_Cy-1en-3-yl { specie { - nMoles 1; molWeight 67.1115; } thermodynamics @@ -16492,7 +15463,6 @@ C7H10_cyC5H9-CCH { specie { - nMoles 1; molWeight 94.1578; } thermodynamics @@ -16508,7 +15478,6 @@ ClO2___OClO___HF { specie { - nMoles 1; molWeight 67.4518; } thermodynamics @@ -16524,7 +15493,6 @@ NCCH2OOH { specie { - nMoles 1; molWeight 73.0517; } thermodynamics @@ -16540,7 +15508,6 @@ HCNO_Fulminic_Acid { specie { - nMoles 1; molWeight 43.0252; } thermodynamics @@ -16556,7 +15523,6 @@ C8_linear_singlet { specie { - nMoles 1; molWeight 96.0892; } thermodynamics @@ -16572,7 +15538,6 @@ NH2OH+ { specie { - nMoles 1; molWeight 33.0295; } thermodynamics @@ -16588,7 +15553,6 @@ MgCl { specie { - nMoles 1; molWeight 59.765; } thermodynamics @@ -16604,7 +15568,6 @@ BO { specie { - nMoles 1; molWeight 26.8104; } thermodynamics @@ -16620,7 +15583,6 @@ CH2O__CH**-OH { specie { - nMoles 1; molWeight 30.0265; } thermodynamics @@ -16636,7 +15598,6 @@ Sn- { specie { - nMoles 1; molWeight 118.691; } thermodynamics @@ -16652,7 +15613,6 @@ C5Cl6___CycloPer { specie { - nMoles 1; molWeight 272.774; } thermodynamics @@ -16668,7 +15628,6 @@ C2+ { specie { - nMoles 1; molWeight 24.0218; } thermodynamics @@ -16684,7 +15643,6 @@ MgSiO3(L) { specie { - nMoles 1; molWeight 100.396; } thermodynamics @@ -16700,7 +15658,6 @@ C3H7OO_PropylPer { specie { - nMoles 1; molWeight 75.088; } thermodynamics @@ -16716,7 +15673,6 @@ C6H5-_phenyl_ani { specie { - nMoles 1; molWeight 77.1073; } thermodynamics @@ -16732,7 +15688,6 @@ CH3N2__C*H2-N=NH { specie { - nMoles 1; molWeight 43.0485; } thermodynamics @@ -16748,7 +15703,6 @@ SiO2(L) { specie { - nMoles 1; molWeight 60.0848; } thermodynamics @@ -16764,7 +15718,6 @@ SF5 { specie { - nMoles 1; molWeight 127.056; } thermodynamics @@ -16780,7 +15733,6 @@ NH3_Anharmonic { specie { - nMoles 1; molWeight 17.0306; } thermodynamics @@ -16796,7 +15748,6 @@ C6H12O2_Butyric { specie { - nMoles 1; molWeight 116.161; } thermodynamics @@ -16812,7 +15763,6 @@ PH+ { specie { - nMoles 1; molWeight 31.9818; } thermodynamics @@ -16828,7 +15778,6 @@ C2HCl4_CHCl2-CCl2 { specie { - nMoles 1; molWeight 166.842; } thermodynamics @@ -16844,7 +15793,6 @@ C5H5O_Cyclo-2,4- { specie { - nMoles 1; molWeight 81.095; } thermodynamics @@ -16860,7 +15808,6 @@ BF { specie { - nMoles 1; molWeight 29.8094; } thermodynamics @@ -16876,7 +15823,6 @@ C15H30O2_n-acid { specie { - nMoles 1; molWeight 242.405; } thermodynamics @@ -16892,7 +15838,6 @@ C7H13_1-Heptyl-4en { specie { - nMoles 1; molWeight 97.1817; } thermodynamics @@ -16908,7 +15853,6 @@ C22H44O2_Ethyl_E { specie { - nMoles 1; molWeight 340.595; } thermodynamics @@ -16924,7 +15868,6 @@ NOH- { specie { - nMoles 1; molWeight 31.0146; } thermodynamics @@ -16940,7 +15883,6 @@ BiCl { specie { - nMoles 1; molWeight 244.433; } thermodynamics @@ -16956,7 +15898,6 @@ N2O3+ { specie { - nMoles 1; molWeight 76.0111; } thermodynamics @@ -16972,7 +15913,6 @@ Ge(L) { specie { - nMoles 1; molWeight 72.59; } thermodynamics @@ -16988,7 +15928,6 @@ C4H10FO2P_SARIN { specie { - nMoles 1; molWeight 159.094; } thermodynamics @@ -17004,7 +15943,6 @@ s-1-C10H7CH=CH2 { specie { - nMoles 1; molWeight 154.214; } thermodynamics @@ -17020,7 +15958,6 @@ BF2- { specie { - nMoles 1; molWeight 48.8083; } thermodynamics @@ -17036,7 +15973,6 @@ C4H9O_s-butoxy_r { specie { - nMoles 1; molWeight 73.1157; } thermodynamics @@ -17052,7 +15988,6 @@ C2DH_Acetylene-D { specie { - nMoles 1; molWeight 27.0444; } thermodynamics @@ -17068,7 +16003,6 @@ HgBr2(L) { specie { - nMoles 1; molWeight 360.392; } thermodynamics @@ -17084,7 +16018,6 @@ Cr2O3(Ip) { specie { - nMoles 1; molWeight 151.99; } thermodynamics @@ -17100,7 +16033,6 @@ C2D6_Ethane-D6 { specie { - nMoles 1; molWeight 36.1069; } thermodynamics @@ -17116,7 +16048,6 @@ CH3O-_anion { specie { - nMoles 1; molWeight 31.035; } thermodynamics @@ -17132,7 +16063,6 @@ MgS { specie { - nMoles 1; molWeight 56.376; } thermodynamics @@ -17148,7 +16078,6 @@ MoO2__Solid { specie { - nMoles 1; molWeight 127.939; } thermodynamics @@ -17164,7 +16093,6 @@ N-C9H19_________N- { specie { - nMoles 1; molWeight 127.252; } thermodynamics @@ -17180,7 +16108,6 @@ C10H9_1-methyl { specie { - nMoles 1; molWeight 129.183; } thermodynamics @@ -17196,7 +16123,6 @@ C23H47_1-Tricosane { specie { - nMoles 1; molWeight 323.631; } thermodynamics @@ -17212,7 +16138,6 @@ C4H6_1-butyne { specie { - nMoles 1; molWeight 54.0924; } thermodynamics @@ -17228,7 +16153,6 @@ F- { specie { - nMoles 1; molWeight 18.9989; } thermodynamics @@ -17244,7 +16168,6 @@ BF2 { specie { - nMoles 1; molWeight 48.8078; } thermodynamics @@ -17260,7 +16183,6 @@ NH4Cl(II) { specie { - nMoles 1; molWeight 53.4916; } thermodynamics @@ -17276,7 +16198,6 @@ C5H3N_CyanoVinyl { specie { - nMoles 1; molWeight 77.0864; } thermodynamics @@ -17292,7 +16213,6 @@ C7H5NO_Benzoxazole { specie { - nMoles 1; molWeight 119.124; } thermodynamics @@ -17308,7 +16228,6 @@ Cu3Cl3 { specie { - nMoles 1; molWeight 296.979; } thermodynamics @@ -17324,7 +16243,6 @@ C7H7_QuadriShould { specie { - nMoles 1; molWeight 91.1338; } thermodynamics @@ -17340,7 +16258,6 @@ CH3CH-__anion { specie { - nMoles 1; molWeight 28.0547; } thermodynamics @@ -17356,7 +16273,6 @@ Fe(OH)2(S) { specie { - nMoles 1; molWeight 89.8617; } thermodynamics @@ -17372,7 +16288,6 @@ HOCN_Cyanic_Acid { specie { - nMoles 1; molWeight 43.0252; } thermodynamics @@ -17388,7 +16303,6 @@ C5H10O_T.H.PYRAN { specie { - nMoles 1; molWeight 86.1349; } thermodynamics @@ -17404,7 +16318,6 @@ GeH4 { specie { - nMoles 1; molWeight 76.6219; } thermodynamics @@ -17420,7 +16333,6 @@ NH3__RRHO { specie { - nMoles 1; molWeight 17.0306; } thermodynamics @@ -17436,7 +16348,6 @@ CH4N2O_Urea { specie { - nMoles 1; molWeight 60.0558; } thermodynamics @@ -17452,7 +16363,6 @@ C2H- { specie { - nMoles 1; molWeight 25.0308; } thermodynamics @@ -17468,7 +16378,6 @@ Zr- { specie { - nMoles 1; molWeight 91.2205; } thermodynamics @@ -17484,7 +16393,6 @@ N-UNDECANE { specie { - nMoles 1; molWeight 156.314; } thermodynamics @@ -17500,7 +16408,6 @@ O3+ { specie { - nMoles 1; molWeight 47.9977; } thermodynamics @@ -17516,7 +16423,6 @@ CH3NC_Methyl-Iso { specie { - nMoles 1; molWeight 41.0529; } thermodynamics @@ -17532,7 +16438,6 @@ C4H4N2_PYRAZINE { specie { - nMoles 1; molWeight 80.0899; } thermodynamics @@ -17548,7 +16453,6 @@ PO2- { specie { - nMoles 1; molWeight 62.9731; } thermodynamics @@ -17564,7 +16468,6 @@ C2H6S__(C2H5SH) { specie { - nMoles 1; molWeight 62.1341; } thermodynamics @@ -17580,7 +16483,6 @@ C7H16O_n-heptanol { specie { - nMoles 1; molWeight 116.205; } thermodynamics @@ -17596,7 +16498,6 @@ C7H10_23C5H4(CH3)2 { specie { - nMoles 1; molWeight 94.1578; } thermodynamics @@ -17612,7 +16513,6 @@ NCCH2OO_Radical { specie { - nMoles 1; molWeight 72.0437; } thermodynamics @@ -17628,7 +16528,6 @@ HO3____HOOO { specie { - nMoles 1; molWeight 49.0062; } thermodynamics @@ -17644,7 +16543,6 @@ Fe(c) { specie { - nMoles 1; molWeight 55.847; } thermodynamics @@ -17660,7 +16558,6 @@ C2H5O2_HOCH2C*HO { specie { - nMoles 1; molWeight 61.061; } thermodynamics @@ -17676,7 +16573,6 @@ CH5N__CH3NH2 { specie { - nMoles 1; molWeight 31.0577; } thermodynamics @@ -17692,7 +16588,6 @@ C7H8O__C6H5CH2OH { specie { - nMoles 1; molWeight 108.141; } thermodynamics @@ -17708,7 +16603,6 @@ C4H5O__EtKetene-2 { specie { - nMoles 1; molWeight 69.0838; } thermodynamics @@ -17724,7 +16618,6 @@ CH3ONO2 { specie { - nMoles 1; molWeight 77.04; } thermodynamics @@ -17740,7 +16633,6 @@ C2H2(NO2)2 { specie { - nMoles 1; molWeight 118.049; } thermodynamics @@ -17756,7 +16648,6 @@ s-1,2,3-C6H4-5-yne { specie { - nMoles 1; molWeight 76.0988; } thermodynamics @@ -17772,7 +16663,6 @@ Cr(cr) { specie { - nMoles 1; molWeight 51.996; } thermodynamics @@ -17788,7 +16678,6 @@ C8H6__Benzocybuten { specie { - nMoles 1; molWeight 102.137; } thermodynamics @@ -17804,7 +16693,6 @@ C3H_Radical_HCCC { specie { - nMoles 1; molWeight 37.0414; } thermodynamics @@ -17820,7 +16708,6 @@ MgBr { specie { - nMoles 1; molWeight 104.213; } thermodynamics @@ -17836,7 +16723,6 @@ C2- { specie { - nMoles 1; molWeight 24.0228; } thermodynamics @@ -17852,7 +16738,6 @@ N4_cyclo { specie { - nMoles 1; molWeight 56.0268; } thermodynamics @@ -17868,7 +16753,6 @@ SF3 { specie { - nMoles 1; molWeight 89.0592; } thermodynamics @@ -17884,7 +16768,6 @@ Kr { specie { - nMoles 1; molWeight 83.8; } thermodynamics @@ -17900,7 +16783,6 @@ Bi___GAS { specie { - nMoles 1; molWeight 208.98; } thermodynamics @@ -17916,7 +16798,6 @@ C3H3ON_Oxazole { specie { - nMoles 1; molWeight 69.0635; } thermodynamics @@ -17932,7 +16813,6 @@ C10H10_3-meIndene { specie { - nMoles 1; molWeight 130.191; } thermodynamics @@ -17948,7 +16828,6 @@ C2H5ClO2 { specie { - nMoles 1; molWeight 96.514; } thermodynamics @@ -17964,7 +16843,6 @@ BrNC_BrIsocyanogen { specie { - nMoles 1; molWeight 105.919; } thermodynamics @@ -17980,7 +16858,6 @@ C6F6 { specie { - nMoles 1; molWeight 186.057; } thermodynamics @@ -17996,7 +16873,6 @@ C2H5-_Ethyl_anio { specie { - nMoles 1; molWeight 29.0627; } thermodynamics @@ -18012,7 +16888,6 @@ C5H5OH_Cyclo-1,3 { specie { - nMoles 1; molWeight 82.103; } thermodynamics @@ -18028,7 +16903,6 @@ HSO { specie { - nMoles 1; molWeight 49.0714; } thermodynamics @@ -18044,7 +16918,6 @@ O- { specie { - nMoles 1; molWeight 15.9999; } thermodynamics @@ -18060,7 +16933,6 @@ Fe3C_(S)_Solid-A { specie { - nMoles 1; molWeight 179.552; } thermodynamics @@ -18076,7 +16948,6 @@ C4H8O2_MePropionat { specie { - nMoles 1; molWeight 88.1072; } thermodynamics @@ -18092,7 +16963,6 @@ HDO { specie { - nMoles 1; molWeight 19.0215; } thermodynamics @@ -18108,7 +16978,6 @@ MgO(cr) { specie { - nMoles 1; molWeight 40.3114; } thermodynamics @@ -18124,7 +16993,6 @@ C3H3Cl_CH2Cl-CCH { specie { - nMoles 1; molWeight 74.5104; } thermodynamics @@ -18140,7 +17008,6 @@ CD3OD_Methanol_d4 { specie { - nMoles 1; molWeight 36.0669; } thermodynamics @@ -18156,7 +17023,6 @@ C8H18(L)_n-octane { specie { - nMoles 1; molWeight 114.233; } thermodynamics @@ -18172,7 +17038,6 @@ CBr4 { specie { - nMoles 1; molWeight 331.615; } thermodynamics @@ -18188,7 +17053,6 @@ BaO(G) { specie { - nMoles 1; molWeight 153.339; } thermodynamics @@ -18204,7 +17068,6 @@ MgI2(s) { specie { - nMoles 1; molWeight 278.121; } thermodynamics @@ -18220,7 +17083,6 @@ C6HCl5_5-ClBenzen { specie { - nMoles 1; molWeight 250.34; } thermodynamics @@ -18236,7 +17098,6 @@ C4N2 { specie { - nMoles 1; molWeight 76.058; } thermodynamics @@ -18252,7 +17113,6 @@ CH2F2___FC-32 { specie { - nMoles 1; molWeight 52.0239; } thermodynamics @@ -18268,7 +17128,6 @@ HCC-OH__Ethynol { specie { - nMoles 1; molWeight 42.0376; } thermodynamics @@ -18284,7 +17143,6 @@ C5H5N_PYRIDINE_Cy { specie { - nMoles 1; molWeight 79.1023; } thermodynamics @@ -18300,7 +17158,6 @@ MgF2(cr)II { specie { - nMoles 1; molWeight 62.3088; } thermodynamics @@ -18316,7 +17173,6 @@ NITROPROPYLENE_C { specie { - nMoles 1; molWeight 87.0788; } thermodynamics @@ -18332,7 +17188,6 @@ BCl { specie { - nMoles 1; molWeight 46.264; } thermodynamics @@ -18348,7 +17203,6 @@ Po_Polonium_(L) { specie { - nMoles 1; molWeight 210; } thermodynamics @@ -18364,7 +17218,6 @@ C5H3 { specie { - nMoles 1; molWeight 63.0797; } thermodynamics @@ -18380,7 +17233,6 @@ Bi(OH)3 { specie { - nMoles 1; molWeight 260.002; } thermodynamics @@ -18396,7 +17248,6 @@ C10H10_1,1p(C5H5)2 { specie { - nMoles 1; molWeight 130.191; } thermodynamics @@ -18412,7 +17263,6 @@ C6H14O_2-hexanol { specie { - nMoles 1; molWeight 102.178; } thermodynamics @@ -18428,7 +17278,6 @@ CH2N2O2_H2C=NNO2 { specie { - nMoles 1; molWeight 74.0393; } thermodynamics @@ -18444,7 +17293,6 @@ C4H10O2_t-perox { specie { - nMoles 1; molWeight 90.1231; } thermodynamics @@ -18460,7 +17308,6 @@ CH3NO__HO-CH=NH { specie { - nMoles 1; molWeight 45.0412; } thermodynamics @@ -18476,7 +17323,6 @@ BiCl2 { specie { - nMoles 1; molWeight 279.886; } thermodynamics @@ -18492,7 +17338,6 @@ Br2(cr) { specie { - nMoles 1; molWeight 159.802; } thermodynamics @@ -18508,7 +17353,6 @@ ClO3F { specie { - nMoles 1; molWeight 102.45; } thermodynamics @@ -18524,7 +17368,6 @@ Po+_Polonium_catio { specie { - nMoles 1; molWeight 209.999; } thermodynamics @@ -18540,7 +17383,6 @@ BrO- { specie { - nMoles 1; molWeight 95.9008; } thermodynamics @@ -18556,7 +17398,6 @@ Fe.947O(L) { specie { - nMoles 1; molWeight 71.8464; } thermodynamics @@ -18572,7 +17413,6 @@ s-(CH3COOH)2 { specie { - nMoles 1; molWeight 120.106; } thermodynamics @@ -18588,7 +17428,6 @@ SF4- { specie { - nMoles 1; molWeight 108.058; } thermodynamics @@ -18604,7 +17443,6 @@ SF5Cl { specie { - nMoles 1; molWeight 162.509; } thermodynamics @@ -18620,7 +17458,6 @@ T_Tritium__(g) { specie { - nMoles 1; molWeight 3.016; } thermodynamics @@ -18636,7 +17473,6 @@ NH4ClO4(I) { specie { - nMoles 1; molWeight 117.489; } thermodynamics @@ -18652,7 +17488,6 @@ SO2- { specie { - nMoles 1; molWeight 64.0633; } thermodynamics @@ -18668,7 +17503,6 @@ s-1-C10H7-CC* { specie { - nMoles 1; molWeight 151.19; } thermodynamics @@ -18684,7 +17518,6 @@ CNN+ { specie { - nMoles 1; molWeight 40.024; } thermodynamics @@ -18700,7 +17533,6 @@ C4Cl6_Butadiene { specie { - nMoles 1; molWeight 260.763; } thermodynamics @@ -18716,7 +17548,6 @@ Pb(G) { specie { - nMoles 1; molWeight 207.19; } thermodynamics @@ -18732,7 +17563,6 @@ TBr_Tritium_Brom { specie { - nMoles 1; molWeight 127.801; } thermodynamics @@ -18748,7 +17578,6 @@ CH5N2__CH2*NHNH2 { specie { - nMoles 1; molWeight 45.0644; } thermodynamics @@ -18764,7 +17593,6 @@ PF2Cl { specie { - nMoles 1; molWeight 104.424; } thermodynamics @@ -18780,7 +17608,6 @@ N2O_NON { specie { - nMoles 1; molWeight 44.0128; } thermodynamics @@ -18796,7 +17623,6 @@ P3 { specie { - nMoles 1; molWeight 92.9214; } thermodynamics @@ -18812,7 +17638,6 @@ C14H10O_Phenantrol { specie { - nMoles 1; molWeight 194.235; } thermodynamics @@ -18828,7 +17653,6 @@ C3H9N__(CH3)3N { specie { - nMoles 1; molWeight 59.1119; } thermodynamics @@ -18844,7 +17668,6 @@ N2O4__ONONO2 { specie { - nMoles 1; molWeight 92.011; } thermodynamics @@ -18860,7 +17683,6 @@ F2 { specie { - nMoles 1; molWeight 37.9968; } thermodynamics @@ -18876,7 +17698,6 @@ C2N-__C-CN- { specie { - nMoles 1; molWeight 38.0295; } thermodynamics @@ -18892,7 +17713,6 @@ CH+ { specie { - nMoles 1; molWeight 13.0186; } thermodynamics @@ -18908,7 +17728,6 @@ MgF2(cr)I { specie { - nMoles 1; molWeight 62.3088; } thermodynamics @@ -18924,7 +17743,6 @@ C6H5Cl+_Chlorobe { specie { - nMoles 1; molWeight 112.559; } thermodynamics @@ -18940,7 +17758,6 @@ C16H9_2-Pyrenyl { specie { - nMoles 1; molWeight 201.25; } thermodynamics @@ -18956,7 +17773,6 @@ CH- { specie { - nMoles 1; molWeight 13.0197; } thermodynamics @@ -18972,7 +17788,6 @@ NHF2 { specie { - nMoles 1; molWeight 53.0115; } thermodynamics @@ -18988,7 +17803,6 @@ C8H14_Bicyclooctan { specie { - nMoles 1; molWeight 110.201; } thermodynamics @@ -19004,7 +17818,6 @@ HNOH_trans_&_Equ { specie { - nMoles 1; molWeight 32.022; } thermodynamics @@ -19020,7 +17833,6 @@ C2HO__HCC=O- { specie { - nMoles 1; molWeight 41.0302; } thermodynamics @@ -19036,7 +17848,6 @@ C4H9O2_n-Butyl_P { specie { - nMoles 1; molWeight 89.1151; } thermodynamics @@ -19052,7 +17863,6 @@ CD4__ANHARMONIC { specie { - nMoles 1; molWeight 20.0676; } thermodynamics @@ -19068,7 +17878,6 @@ CH2=CH-NO2_Nitroe { specie { - nMoles 1; molWeight 73.0517; } thermodynamics @@ -19084,7 +17893,6 @@ C3HCl3__TriClAllen { specie { - nMoles 1; molWeight 143.4; } thermodynamics @@ -19100,7 +17908,6 @@ C2H4Cl2_1,1-Dich { specie { - nMoles 1; molWeight 98.9602; } thermodynamics @@ -19116,7 +17923,6 @@ CH3-CO-O-O-CO-CH3 { specie { - nMoles 1; molWeight 118.09; } thermodynamics @@ -19132,7 +17938,6 @@ C3H8O_1propanol { specie { - nMoles 1; molWeight 60.0966; } thermodynamics @@ -19148,7 +17953,6 @@ C13H28_TriDecane { specie { - nMoles 1; molWeight 184.368; } thermodynamics @@ -19164,7 +17968,6 @@ C4H8O2_EtAcetate { specie { - nMoles 1; molWeight 88.1072; } thermodynamics @@ -19180,7 +17983,6 @@ BrF { specie { - nMoles 1; molWeight 98.8993; } thermodynamics @@ -19196,7 +17998,6 @@ C5H9_1buten3m1yl { specie { - nMoles 1; molWeight 69.1275; } thermodynamics @@ -19212,7 +18013,6 @@ C30H62_Triacotane { specie { - nMoles 1; molWeight 422.829; } thermodynamics @@ -19228,7 +18028,6 @@ Kr+ { specie { - nMoles 1; molWeight 83.7995; } thermodynamics @@ -19244,7 +18043,6 @@ C4H6O_H3CCH2CH=C { specie { - nMoles 1; molWeight 70.0918; } thermodynamics @@ -19260,7 +18058,6 @@ SCl2 { specie { - nMoles 1; molWeight 102.97; } thermodynamics @@ -19276,7 +18073,6 @@ CCl3OH { specie { - nMoles 1; molWeight 135.378; } thermodynamics @@ -19292,7 +18088,6 @@ C8H10_C6H5C2H5 { specie { - nMoles 1; molWeight 106.169; } thermodynamics @@ -19308,7 +18103,6 @@ C3H2F3_CF3-C*=CH2 { specie { - nMoles 1; molWeight 95.0446; } thermodynamics @@ -19324,7 +18118,6 @@ CH3CCl3_1,1,1- { specie { - nMoles 1; molWeight 133.405; } thermodynamics @@ -19340,7 +18133,6 @@ DNO- { specie { - nMoles 1; molWeight 32.0207; } thermodynamics @@ -19356,7 +18148,6 @@ C5H9O2_Valeryl { specie { - nMoles 1; molWeight 101.126; } thermodynamics @@ -19372,7 +18163,6 @@ C8H17_n-octyl { specie { - nMoles 1; molWeight 113.225; } thermodynamics @@ -19388,7 +18178,6 @@ C4H8O_2-Butanone { specie { - nMoles 1; molWeight 72.1078; } thermodynamics @@ -19404,7 +18193,6 @@ C2H4Cl_alfaClEthyl { specie { - nMoles 1; molWeight 63.5072; } thermodynamics @@ -19420,7 +18208,6 @@ C3H5_SYMMETRIC { specie { - nMoles 1; molWeight 41.0733; } thermodynamics @@ -19436,7 +18223,6 @@ HCOO__Formyloxy { specie { - nMoles 1; molWeight 45.0179; } thermodynamics @@ -19452,7 +18238,6 @@ C3H6O3_Lactic_Ac { specie { - nMoles 1; molWeight 90.0795; } thermodynamics @@ -19468,7 +18253,6 @@ MgBr2(L) { specie { - nMoles 1; molWeight 184.114; } thermodynamics @@ -19484,7 +18268,6 @@ BCl+ { specie { - nMoles 1; molWeight 46.2635; } thermodynamics @@ -19500,7 +18283,6 @@ CHNH2-__anion__H { specie { - nMoles 1; molWeight 29.0423; } thermodynamics @@ -19516,7 +18298,6 @@ CHBrCl2__FC-20B1 { specie { - nMoles 1; molWeight 163.826; } thermodynamics @@ -19532,7 +18313,6 @@ Cu(cr) { specie { - nMoles 1; molWeight 63.54; } thermodynamics @@ -19548,7 +18328,6 @@ CH2N-__H*C=NH_cis { specie { - nMoles 1; molWeight 28.0343; } thermodynamics @@ -19564,7 +18343,6 @@ C4H7__1-meth-allyl { specie { - nMoles 1; molWeight 55.1004; } thermodynamics @@ -19580,7 +18358,6 @@ PH- { specie { - nMoles 1; molWeight 31.9818; } thermodynamics @@ -19596,7 +18373,6 @@ SF6 { specie { - nMoles 1; molWeight 146.054; } thermodynamics @@ -19612,7 +18388,6 @@ CH3N__(H2C=NH) { specie { - nMoles 1; molWeight 29.0418; } thermodynamics @@ -19628,7 +18403,6 @@ HAlO2 { specie { - nMoles 1; molWeight 59.9883; } thermodynamics @@ -19644,7 +18418,6 @@ HCN { specie { - nMoles 1; molWeight 27.0258; } thermodynamics @@ -19660,7 +18433,6 @@ AlO2 { specie { - nMoles 1; molWeight 58.9803; } thermodynamics @@ -19676,7 +18448,6 @@ HOCl { specie { - nMoles 1; molWeight 52.4604; } thermodynamics @@ -19692,7 +18463,6 @@ Na2O2 { specie { - nMoles 1; molWeight 77.9784; } thermodynamics @@ -19708,7 +18478,6 @@ C12D10_Biphenyl { specie { - nMoles 1; molWeight 164.275; } thermodynamics @@ -19724,7 +18493,6 @@ C4H7O2_MePropionat { specie { - nMoles 1; molWeight 87.0992; } thermodynamics @@ -19740,7 +18508,6 @@ C6H11I_IodocyHexan { specie { - nMoles 1; molWeight 210.059; } thermodynamics @@ -19756,7 +18523,6 @@ Cl- { specie { - nMoles 1; molWeight 35.4535; } thermodynamics @@ -19772,7 +18538,6 @@ CF+ { specie { - nMoles 1; molWeight 31.009; } thermodynamics @@ -19788,7 +18553,6 @@ FeS(G) { specie { - nMoles 1; molWeight 87.911; } thermodynamics @@ -19804,7 +18568,6 @@ Bi(CH3)2___HF298 { specie { - nMoles 1; molWeight 239.05; } thermodynamics @@ -19820,7 +18583,6 @@ C7H7_Quadri_Base { specie { - nMoles 1; molWeight 91.1338; } thermodynamics @@ -19836,7 +18598,6 @@ CBrCl3_Bromotric { specie { - nMoles 1; molWeight 198.271; } thermodynamics @@ -19852,7 +18613,6 @@ CCl3F___FC-11 { specie { - nMoles 1; molWeight 137.369; } thermodynamics @@ -19868,7 +18628,6 @@ MnS___Solid { specie { - nMoles 1; molWeight 87.002; } thermodynamics @@ -19884,7 +18643,6 @@ BrF3 { specie { - nMoles 1; molWeight 136.896; } thermodynamics @@ -19900,7 +18658,6 @@ HNCO_Isocyanic_Aci { specie { - nMoles 1; molWeight 43.0252; } thermodynamics @@ -19916,7 +18673,6 @@ NT_Tritium_Nitro { specie { - nMoles 1; molWeight 17.0306; } thermodynamics @@ -19932,7 +18688,6 @@ B(S) { specie { - nMoles 1; molWeight 10.811; } thermodynamics @@ -19948,7 +18703,6 @@ C4H2__butadiyne { specie { - nMoles 1; molWeight 50.0605; } thermodynamics @@ -19964,7 +18718,6 @@ P3O6 { specie { - nMoles 1; molWeight 188.918; } thermodynamics @@ -19980,7 +18733,6 @@ P4O10 { specie { - nMoles 1; molWeight 283.889; } thermodynamics @@ -19996,7 +18748,6 @@ FeSO4(S) { specie { - nMoles 1; molWeight 151.909; } thermodynamics @@ -20012,7 +18763,6 @@ C2Br4 { specie { - nMoles 1; molWeight 343.626; } thermodynamics @@ -20028,7 +18778,6 @@ MnS2_(S) { specie { - nMoles 1; molWeight 119.066; } thermodynamics @@ -20044,7 +18793,6 @@ CH3-NH-NH-CH3_Sy { specie { - nMoles 1; molWeight 60.0995; } thermodynamics @@ -20060,7 +18808,6 @@ DOBr { specie { - nMoles 1; molWeight 97.9144; } thermodynamics @@ -20076,7 +18823,6 @@ P4O10(L) { specie { - nMoles 1; molWeight 283.889; } thermodynamics @@ -20092,7 +18838,6 @@ C3H6O_MeOxyrane { specie { - nMoles 1; molWeight 58.0807; } thermodynamics @@ -20108,7 +18853,6 @@ C4__triplet { specie { - nMoles 1; molWeight 48.0446; } thermodynamics @@ -20124,7 +18868,6 @@ Si2H6__Disilane { specie { - nMoles 1; molWeight 62.2198; } thermodynamics @@ -20140,7 +18883,6 @@ FeO { specie { - nMoles 1; molWeight 71.8464; } thermodynamics @@ -20156,7 +18898,6 @@ C3H2F3_CF3-CH=CH* { specie { - nMoles 1; molWeight 95.0446; } thermodynamics @@ -20172,7 +18913,6 @@ Cl2 { specie { - nMoles 1; molWeight 70.906; } thermodynamics @@ -20188,7 +18928,6 @@ Al2O+ { specie { - nMoles 1; molWeight 69.9619; } thermodynamics @@ -20204,7 +18943,6 @@ NOH { specie { - nMoles 1; molWeight 31.0141; } thermodynamics @@ -20220,7 +18958,6 @@ OH+ { specie { - nMoles 1; molWeight 17.0068; } thermodynamics @@ -20236,7 +18973,6 @@ N3H { specie { - nMoles 1; molWeight 43.0281; } thermodynamics @@ -20252,7 +18988,6 @@ COH { specie { - nMoles 1; molWeight 29.0185; } thermodynamics @@ -20268,7 +19003,6 @@ C4Cl2 { specie { - nMoles 1; molWeight 118.951; } thermodynamics @@ -20284,7 +19018,6 @@ s-1,2,3,4-C6H2Cl4 { specie { - nMoles 1; molWeight 215.895; } thermodynamics @@ -20300,7 +19033,6 @@ NITROETHYLENE { specie { - nMoles 1; molWeight 73.0517; } thermodynamics @@ -20316,7 +19048,6 @@ C5H10,cyclo- { specie { - nMoles 1; molWeight 70.1355; } thermodynamics @@ -20332,7 +19063,6 @@ DOCl { specie { - nMoles 1; molWeight 53.4665; } thermodynamics @@ -20348,7 +19078,6 @@ PO2 { specie { - nMoles 1; molWeight 62.9726; } thermodynamics @@ -20364,7 +19093,6 @@ NH2D { specie { - nMoles 1; molWeight 18.0367; } thermodynamics @@ -20380,7 +19108,6 @@ C4H4O_Vin-KETENE { specie { - nMoles 1; molWeight 68.0759; } thermodynamics @@ -20396,7 +19123,6 @@ NO { specie { - nMoles 1; molWeight 30.0061; } thermodynamics @@ -20412,7 +19138,6 @@ NO2Cl { specie { - nMoles 1; molWeight 81.4585; } thermodynamics @@ -20428,7 +19153,6 @@ C5H7_1,4-diene-3yl { specie { - nMoles 1; molWeight 67.1115; } thermodynamics @@ -20444,7 +19168,6 @@ MgBr2(cr) { specie { - nMoles 1; molWeight 184.114; } thermodynamics @@ -20460,7 +19183,6 @@ FO { specie { - nMoles 1; molWeight 34.9978; } thermodynamics @@ -20476,7 +19198,6 @@ C6H9I-3-iodo { specie { - nMoles 1; molWeight 208.043; } thermodynamics @@ -20492,7 +19213,6 @@ FeCl3 { specie { - nMoles 1; molWeight 162.206; } thermodynamics @@ -20508,7 +19228,6 @@ NO3F { specie { - nMoles 1; molWeight 81.0033; } thermodynamics @@ -20524,7 +19243,6 @@ C22H18_(C10H7CH2)2 { specie { - nMoles 1; molWeight 282.389; } thermodynamics @@ -20540,7 +19258,6 @@ C2HCl5 { specie { - nMoles 1; molWeight 202.295; } thermodynamics @@ -20556,7 +19273,6 @@ C3H3+_CH2=C=CH+ { specie { - nMoles 1; molWeight 39.0568; } thermodynamics @@ -20572,7 +19288,6 @@ CCl4 { specie { - nMoles 1; molWeight 153.823; } thermodynamics @@ -20588,7 +19303,6 @@ C2HBr { specie { - nMoles 1; molWeight 104.931; } thermodynamics @@ -20604,7 +19318,6 @@ N2H4_HYDRAZINE { specie { - nMoles 1; molWeight 32.0453; } thermodynamics @@ -20620,7 +19333,6 @@ RDX_135_Triazine { specie { - nMoles 1; molWeight 222.118; } thermodynamics @@ -20636,7 +19348,6 @@ C2H4O3_HOCH2COOH { specie { - nMoles 1; molWeight 76.0524; } thermodynamics @@ -20652,7 +19363,6 @@ C14H9_1-Phenantr { specie { - nMoles 1; molWeight 177.228; } thermodynamics @@ -20668,7 +19378,6 @@ HFCO+ { specie { - nMoles 1; molWeight 48.0169; } thermodynamics @@ -20684,7 +19393,6 @@ C4H8S2_1,3_Dithi { specie { - nMoles 1; molWeight 120.236; } thermodynamics @@ -20700,7 +19408,6 @@ ZnCO3_solid { specie { - nMoles 1; molWeight 125.379; } thermodynamics @@ -20716,7 +19423,6 @@ IO2__O-I-O { specie { - nMoles 1; molWeight 158.903; } thermodynamics @@ -20732,7 +19438,6 @@ CH2_SINGLET { specie { - nMoles 1; molWeight 14.0271; } thermodynamics @@ -20748,7 +19453,6 @@ CHON3_FormilAzide { specie { - nMoles 1; molWeight 71.0386; } thermodynamics @@ -20764,7 +19468,6 @@ C12H26O_1-dodeca { specie { - nMoles 1; molWeight 186.34; } thermodynamics @@ -20780,7 +19483,6 @@ KO { specie { - nMoles 1; molWeight 55.1014; } thermodynamics @@ -20796,7 +19498,6 @@ Mn { specie { - nMoles 1; molWeight 54.938; } thermodynamics @@ -20812,7 +19513,6 @@ C10H20_1-Decene { specie { - nMoles 1; molWeight 140.271; } thermodynamics @@ -20828,7 +19528,6 @@ ZrN(cr) { specie { - nMoles 1; molWeight 105.227; } thermodynamics @@ -20844,7 +19543,6 @@ AlF { specie { - nMoles 1; molWeight 45.9799; } thermodynamics @@ -20860,7 +19558,6 @@ CF3O2_CF3O-O* { specie { - nMoles 1; molWeight 101.005; } thermodynamics @@ -20876,7 +19573,6 @@ C4H7__tt-1buten- { specie { - nMoles 1; molWeight 55.1004; } thermodynamics @@ -20892,7 +19588,6 @@ C15H30O2_memyrist { specie { - nMoles 1; molWeight 242.405; } thermodynamics @@ -20908,7 +19603,6 @@ CD2O_Deutherofor { specie { - nMoles 1; molWeight 32.0388; } thermodynamics @@ -20924,7 +19618,6 @@ MgI2 { specie { - nMoles 1; molWeight 278.121; } thermodynamics @@ -20940,7 +19633,6 @@ C2Cl { specie { - nMoles 1; molWeight 59.4753; } thermodynamics @@ -20956,7 +19648,6 @@ C10H20_CycloDecan { specie { - nMoles 1; molWeight 140.271; } thermodynamics @@ -20972,7 +19663,6 @@ CHI3__IODOFORM { specie { - nMoles 1; molWeight 393.732; } thermodynamics @@ -20988,7 +19678,6 @@ Mn3O4__Solid-A { specie { - nMoles 1; molWeight 228.812; } thermodynamics @@ -21004,7 +19693,6 @@ Bi2O3 { specie { - nMoles 1; molWeight 465.958; } thermodynamics @@ -21020,7 +19708,6 @@ C5H4N__linear_Ra { specie { - nMoles 1; molWeight 78.0943; } thermodynamics @@ -21036,7 +19723,6 @@ P(cr) { specie { - nMoles 1; molWeight 30.9738; } thermodynamics @@ -21052,7 +19738,6 @@ C20H34O2_EtLinolen { specie { - nMoles 1; molWeight 306.493; } thermodynamics @@ -21068,7 +19753,6 @@ C4F6_1,3-Butadiene { specie { - nMoles 1; molWeight 162.035; } thermodynamics @@ -21084,7 +19768,6 @@ NCN+ { specie { - nMoles 1; molWeight 40.024; } thermodynamics @@ -21100,7 +19783,6 @@ MgOH+ { specie { - nMoles 1; molWeight 41.3188; } thermodynamics @@ -21116,7 +19798,6 @@ Zn3N2_solid { specie { - nMoles 1; molWeight 224.123; } thermodynamics @@ -21132,7 +19813,6 @@ BO2- { specie { - nMoles 1; molWeight 42.8103; } thermodynamics @@ -21148,7 +19828,6 @@ O2+ { specie { - nMoles 1; molWeight 31.9983; } thermodynamics @@ -21164,7 +19843,6 @@ C22H14_Pentafene { specie { - nMoles 1; molWeight 278.357; } thermodynamics @@ -21180,7 +19858,6 @@ Cr2FeO4 { specie { - nMoles 1; molWeight 223.837; } thermodynamics @@ -21196,7 +19873,6 @@ ND2H { specie { - nMoles 1; molWeight 19.0429; } thermodynamics @@ -21212,7 +19888,6 @@ C3H3_CH2(CH=C*) { specie { - nMoles 1; molWeight 39.0574; } thermodynamics @@ -21228,7 +19903,6 @@ CF- { specie { - nMoles 1; molWeight 31.0101; } thermodynamics @@ -21244,7 +19918,6 @@ C5H8Cl { specie { - nMoles 1; molWeight 103.573; } thermodynamics @@ -21260,7 +19933,6 @@ s-1,2,3,C6H3Cl3_1, { specie { - nMoles 1; molWeight 181.45; } thermodynamics @@ -21276,7 +19948,6 @@ HCOOH_FORMIC_ACID { specie { - nMoles 1; molWeight 46.0259; } thermodynamics @@ -21292,7 +19963,6 @@ GeS2(L) { specie { - nMoles 1; molWeight 136.718; } thermodynamics @@ -21308,7 +19978,6 @@ I2(L) { specie { - nMoles 1; molWeight 253.809; } thermodynamics @@ -21324,7 +19993,6 @@ C6H12O2_Caproic_ac { specie { - nMoles 1; molWeight 116.161; } thermodynamics @@ -21340,7 +20008,6 @@ K(cr) { specie { - nMoles 1; molWeight 39.102; } thermodynamics @@ -21356,7 +20023,6 @@ AlO2- { specie { - nMoles 1; molWeight 58.9808; } thermodynamics @@ -21372,7 +20038,6 @@ N3-_anion { specie { - nMoles 1; molWeight 42.0206; } thermodynamics @@ -21388,7 +20053,6 @@ C6H14,n-hexane { specie { - nMoles 1; molWeight 86.1785; } thermodynamics @@ -21404,7 +20068,6 @@ CH2O2-_CH2OO- { specie { - nMoles 1; molWeight 46.0264; } thermodynamics @@ -21420,7 +20083,6 @@ C13H26O2_Me-ester { specie { - nMoles 1; molWeight 214.351; } thermodynamics @@ -21436,7 +20098,6 @@ Mg(OH)2(L) { specie { - nMoles 1; molWeight 58.3267; } thermodynamics @@ -21452,7 +20113,6 @@ C3HN_Cyano-Acety { specie { - nMoles 1; molWeight 51.0481; } thermodynamics @@ -21468,7 +20128,6 @@ TNT____Solid_Yin { specie { - nMoles 1; molWeight 227.134; } thermodynamics @@ -21484,7 +20143,6 @@ C7H15__Neoheptyl-1 { specie { - nMoles 1; molWeight 99.1976; } thermodynamics @@ -21500,7 +20158,6 @@ C7H6O2_C6H5-COOH { specie { - nMoles 1; molWeight 122.125; } thermodynamics @@ -21516,7 +20173,6 @@ ZrO2(L) { specie { - nMoles 1; molWeight 123.219; } thermodynamics @@ -21532,7 +20188,6 @@ CH3NH_radical { specie { - nMoles 1; molWeight 30.0497; } thermodynamics @@ -21548,7 +20203,6 @@ C4H4N2_SUCCINONITR { specie { - nMoles 1; molWeight 80.0899; } thermodynamics @@ -21564,7 +20218,6 @@ C3HCl2OH { specie { - nMoles 1; molWeight 124.955; } thermodynamics @@ -21580,7 +20233,6 @@ NOCl { specie { - nMoles 1; molWeight 65.4591; } thermodynamics @@ -21596,7 +20248,6 @@ BI { specie { - nMoles 1; molWeight 137.715; } thermodynamics @@ -21612,7 +20263,6 @@ C4H7O2_Butyrat { specie { - nMoles 1; molWeight 87.0992; } thermodynamics @@ -21628,7 +20278,6 @@ Mg3N2(cr) { specie { - nMoles 1; molWeight 100.949; } thermodynamics @@ -21644,7 +20293,6 @@ CBr3__Radical { specie { - nMoles 1; molWeight 251.714; } thermodynamics @@ -21660,7 +20308,6 @@ ClF5 { specie { - nMoles 1; molWeight 130.445; } thermodynamics @@ -21676,7 +20323,6 @@ C5F12__FC_41-12 { specie { - nMoles 1; molWeight 288.037; } thermodynamics @@ -21692,7 +20338,6 @@ C20H10__CORANNUL { specie { - nMoles 1; molWeight 250.303; } thermodynamics @@ -21708,7 +20353,6 @@ C4H7O_2-butyralde { specie { - nMoles 1; molWeight 71.0998; } thermodynamics @@ -21724,7 +20368,6 @@ Po_Polonium { specie { - nMoles 1; molWeight 210; } thermodynamics @@ -21740,7 +20383,6 @@ D2 { specie { - nMoles 1; molWeight 4.0282; } thermodynamics @@ -21756,7 +20398,6 @@ COF2+__cation { specie { - nMoles 1; molWeight 66.0068; } thermodynamics @@ -21772,7 +20413,6 @@ Mg { specie { - nMoles 1; molWeight 24.312; } thermodynamics @@ -21788,7 +20428,6 @@ s-(CH3)2N-NH* { specie { - nMoles 1; molWeight 59.0915; } thermodynamics @@ -21804,7 +20443,6 @@ C10H8_Naphthalene { specie { - nMoles 1; molWeight 128.175; } thermodynamics @@ -21820,7 +20458,6 @@ IO { specie { - nMoles 1; molWeight 142.904; } thermodynamics @@ -21836,7 +20473,6 @@ MgO(L) { specie { - nMoles 1; molWeight 40.3114; } thermodynamics @@ -21852,7 +20488,6 @@ Fe.947O(S) { specie { - nMoles 1; molWeight 71.8464; } thermodynamics @@ -21868,7 +20503,6 @@ HNO { specie { - nMoles 1; molWeight 31.0141; } thermodynamics @@ -21884,7 +20518,6 @@ N3+_cation { specie { - nMoles 1; molWeight 42.0196; } thermodynamics @@ -21900,7 +20533,6 @@ C2N2Hg_(CN)2Hg { specie { - nMoles 1; molWeight 252.626; } thermodynamics @@ -21916,7 +20548,6 @@ C6H5F_Fluorobenz { specie { - nMoles 1; molWeight 96.1052; } thermodynamics @@ -21932,7 +20563,6 @@ C18H34O2_EtPalmOle { specie { - nMoles 1; molWeight 282.47; } thermodynamics @@ -21948,7 +20578,6 @@ NH4+ { specie { - nMoles 1; molWeight 18.038; } thermodynamics @@ -21964,7 +20593,6 @@ C12H_linear { specie { - nMoles 1; molWeight 145.142; } thermodynamics @@ -21980,7 +20608,6 @@ CH3SS_radical { specie { - nMoles 1; molWeight 79.1631; } thermodynamics @@ -21996,7 +20623,6 @@ Ni { specie { - nMoles 1; molWeight 58.71; } thermodynamics @@ -22012,7 +20638,6 @@ CYCLOPENTADIENE { specie { - nMoles 1; molWeight 66.1036; } thermodynamics @@ -22028,7 +20653,6 @@ ZrC(cr) { specie { - nMoles 1; molWeight 103.231; } thermodynamics @@ -22044,7 +20668,6 @@ CCl2F { specie { - nMoles 1; molWeight 101.916; } thermodynamics @@ -22060,7 +20683,6 @@ C7H__linear { specie { - nMoles 1; molWeight 85.086; } thermodynamics @@ -22076,7 +20698,6 @@ C9H11_PropylBenzen { specie { - nMoles 1; molWeight 119.188; } thermodynamics @@ -22092,7 +20713,6 @@ NH2+_cation { specie { - nMoles 1; molWeight 16.0221; } thermodynamics @@ -22108,7 +20728,6 @@ CH3-N*-CH3 { specie { - nMoles 1; molWeight 44.0768; } thermodynamics @@ -22124,7 +20743,6 @@ S-C3H5_CH3CH=CH* { specie { - nMoles 1; molWeight 41.0733; } thermodynamics @@ -22140,7 +20758,6 @@ CH2NC_Radical { specie { - nMoles 1; molWeight 40.0449; } thermodynamics @@ -22156,7 +20773,6 @@ PF+ { specie { - nMoles 1; molWeight 49.9717; } thermodynamics @@ -22172,7 +20788,6 @@ H2O2+__cis { specie { - nMoles 1; molWeight 34.0142; } thermodynamics @@ -22188,7 +20803,6 @@ Sb(OH)3 { specie { - nMoles 1; molWeight 172.772; } thermodynamics @@ -22204,7 +20818,6 @@ CF4____FC-14 { specie { - nMoles 1; molWeight 88.0048; } thermodynamics @@ -22220,7 +20833,6 @@ IR_(cr) { specie { - nMoles 1; molWeight 192.2; } thermodynamics @@ -22236,7 +20848,6 @@ C3HBr2O*__Radica { specie { - nMoles 1; molWeight 212.843; } thermodynamics @@ -22252,7 +20863,6 @@ C3O2+_O=C=C=C=O+ { specie { - nMoles 1; molWeight 68.0317; } thermodynamics @@ -22268,7 +20878,6 @@ s-1-C10H7-CH=CH* { specie { - nMoles 1; molWeight 153.206; } thermodynamics @@ -22284,7 +20893,6 @@ Fe3O4(S)_Solid-A { specie { - nMoles 1; molWeight 231.539; } thermodynamics @@ -22300,7 +20908,6 @@ HCS_Radical { specie { - nMoles 1; molWeight 45.0831; } thermodynamics @@ -22316,7 +20923,6 @@ SN { specie { - nMoles 1; molWeight 46.0707; } thermodynamics @@ -22332,7 +20938,6 @@ HgCl_____Calomel { specie { - nMoles 1; molWeight 236.043; } thermodynamics @@ -22348,7 +20953,6 @@ C8H20PB_PB(C2H5)4 { specie { - nMoles 1; molWeight 323.439; } thermodynamics @@ -22364,7 +20968,6 @@ I+ { specie { - nMoles 1; molWeight 126.904; } thermodynamics @@ -22380,7 +20983,6 @@ C3H4N__CH3-CH*-CN { specie { - nMoles 1; molWeight 54.072; } thermodynamics @@ -22396,7 +20998,6 @@ PFCl { specie { - nMoles 1; molWeight 85.4252; } thermodynamics @@ -22412,7 +21013,6 @@ C7H14O2_MeCaproate { specie { - nMoles 1; molWeight 130.188; } thermodynamics @@ -22428,7 +21028,6 @@ C2H2O2_HOCH=C=O { specie { - nMoles 1; molWeight 58.037; } thermodynamics @@ -22444,7 +21043,6 @@ CH3ONO { specie { - nMoles 1; molWeight 61.0406; } thermodynamics @@ -22460,7 +21058,6 @@ CH2_TRIPLET { specie { - nMoles 1; molWeight 14.0271; } thermodynamics @@ -22476,7 +21073,6 @@ NH4NO3(III) { specie { - nMoles 1; molWeight 80.0435; } thermodynamics @@ -22492,7 +21088,6 @@ C7H7ON_AcetPyridin { specie { - nMoles 1; molWeight 121.14; } thermodynamics @@ -22508,7 +21103,6 @@ C3H6O3_Trioxane { specie { - nMoles 1; molWeight 90.0795; } thermodynamics @@ -22524,7 +21118,6 @@ AlH { specie { - nMoles 1; molWeight 27.9895; } thermodynamics @@ -22540,7 +21133,6 @@ C2H2+_Acetylene+ { specie { - nMoles 1; molWeight 26.0377; } thermodynamics @@ -22556,7 +21148,6 @@ C18H35O2_Stearyl { specie { - nMoles 1; molWeight 283.478; } thermodynamics @@ -22572,7 +21163,6 @@ C10H16_Adamantane { specie { - nMoles 1; molWeight 136.239; } thermodynamics @@ -22588,7 +21178,6 @@ C2H+ { specie { - nMoles 1; molWeight 25.0297; } thermodynamics @@ -22604,7 +21193,6 @@ s-*CH2(CH3)-N-NH2 { specie { - nMoles 1; molWeight 59.0915; } thermodynamics @@ -22620,7 +21208,6 @@ C6H6_1,3-Hexadiyn { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -22636,7 +21223,6 @@ C5H5N5__Adenine { specie { - nMoles 1; molWeight 135.129; } thermodynamics @@ -22652,7 +21238,6 @@ C7H16_ISOHEPTANE { specie { - nMoles 1; molWeight 100.206; } thermodynamics @@ -22668,7 +21253,6 @@ NHF { specie { - nMoles 1; molWeight 34.0131; } thermodynamics @@ -22684,7 +21268,6 @@ IC2H4OH { specie { - nMoles 1; molWeight 171.966; } thermodynamics @@ -22700,7 +21283,6 @@ FCN { specie { - nMoles 1; molWeight 45.0162; } thermodynamics @@ -22716,7 +21298,6 @@ He { specie { - nMoles 1; molWeight 4.0026; } thermodynamics @@ -22732,7 +21313,6 @@ C2H5O+__CH3C*HOH+ { specie { - nMoles 1; molWeight 45.061; } thermodynamics @@ -22748,7 +21328,6 @@ D { specie { - nMoles 1; molWeight 2.0141; } thermodynamics @@ -22764,7 +21343,6 @@ C2Cl2F4_CF3CFCl2 { specie { - nMoles 1; molWeight 170.922; } thermodynamics @@ -22780,7 +21358,6 @@ CH2O2_cycCH2(OO) { specie { - nMoles 1; molWeight 46.0259; } thermodynamics @@ -22796,7 +21373,6 @@ SbCl2 { specie { - nMoles 1; molWeight 192.656; } thermodynamics @@ -22812,7 +21388,6 @@ Al2O3 { specie { - nMoles 1; molWeight 101.961; } thermodynamics @@ -22828,7 +21403,6 @@ C5H11__neopentyl { specie { - nMoles 1; molWeight 71.1434; } thermodynamics @@ -22844,7 +21418,6 @@ C2F2 { specie { - nMoles 1; molWeight 62.0191; } thermodynamics @@ -22860,7 +21433,6 @@ ClHC=C=CCl(O*) { specie { - nMoles 1; molWeight 123.947; } thermodynamics @@ -22876,7 +21448,6 @@ s-2,4-C6H4Cl2O_tr { specie { - nMoles 1; molWeight 163.004; } thermodynamics @@ -22892,7 +21463,6 @@ CH5O+__OH2CH3+ { specie { - nMoles 1; molWeight 33.0499; } thermodynamics @@ -22908,7 +21478,6 @@ OH { specie { - nMoles 1; molWeight 17.0074; } thermodynamics @@ -22924,7 +21493,6 @@ C3H6_propylene { specie { - nMoles 1; molWeight 42.0813; } thermodynamics @@ -22940,7 +21508,6 @@ FeCl3(s) { specie { - nMoles 1; molWeight 162.206; } thermodynamics @@ -22956,7 +21523,6 @@ C4H7__3-buten-1-yl { specie { - nMoles 1; molWeight 55.1004; } thermodynamics @@ -22972,7 +21538,6 @@ C7H15O_3,3-dimet { specie { - nMoles 1; molWeight 115.197; } thermodynamics @@ -22988,7 +21553,6 @@ ZnSO4(a) { specie { - nMoles 1; molWeight 161.432; } thermodynamics @@ -23004,7 +21568,6 @@ INO2_NitroIodine { specie { - nMoles 1; molWeight 172.91; } thermodynamics @@ -23020,7 +21583,6 @@ C6H12O6__Glucose { specie { - nMoles 1; molWeight 180.159; } thermodynamics @@ -23036,7 +21598,6 @@ NiS2(cr) { specie { - nMoles 1; molWeight 122.838; } thermodynamics @@ -23052,7 +21613,6 @@ C7H5NO__Anthranil { specie { - nMoles 1; molWeight 119.124; } thermodynamics @@ -23068,7 +21628,6 @@ CH2(NO2)2 { specie { - nMoles 1; molWeight 106.038; } thermodynamics @@ -23084,7 +21643,6 @@ HNNH-__trans { specie { - nMoles 1; molWeight 30.0299; } thermodynamics @@ -23100,7 +21658,6 @@ SbCl5 { specie { - nMoles 1; molWeight 299.015; } thermodynamics @@ -23116,7 +21673,6 @@ C19H34O2_meLinolei { specie { - nMoles 1; molWeight 294.482; } thermodynamics @@ -23132,7 +21688,6 @@ SiH3__Silyl { specie { - nMoles 1; molWeight 31.1099; } thermodynamics @@ -23148,7 +21703,6 @@ Hg { specie { - nMoles 1; molWeight 200.59; } thermodynamics @@ -23164,7 +21718,6 @@ C6H5__FULVENYL_M { specie { - nMoles 1; molWeight 77.1068; } thermodynamics @@ -23180,7 +21733,6 @@ S { specie { - nMoles 1; molWeight 32.064; } thermodynamics @@ -23196,7 +21748,6 @@ BH4 { specie { - nMoles 1; molWeight 14.8429; } thermodynamics @@ -23212,7 +21763,6 @@ HF+ { specie { - nMoles 1; molWeight 20.0058; } thermodynamics @@ -23228,7 +21778,6 @@ C9H18O6_TATP { specie { - nMoles 1; molWeight 222.24; } thermodynamics @@ -23244,7 +21793,6 @@ C12H5Cl4O2_RAD { specie { - nMoles 1; molWeight 322.984; } thermodynamics @@ -23260,7 +21808,6 @@ CDH3 { specie { - nMoles 1; molWeight 17.0492; } thermodynamics @@ -23276,7 +21823,6 @@ C17H32O2_mepalmOle { specie { - nMoles 1; molWeight 268.443; } thermodynamics @@ -23292,7 +21838,6 @@ HNO2-_trans____H { specie { - nMoles 1; molWeight 47.014; } thermodynamics @@ -23308,7 +21853,6 @@ JET-A(G)_C12H23 { specie { - nMoles 1; molWeight 167.317; } thermodynamics @@ -23324,7 +21868,6 @@ O3__cyclo__O(OO) { specie { - nMoles 1; molWeight 47.9982; } thermodynamics @@ -23340,7 +21883,6 @@ H2O3+__HOOOH+ { specie { - nMoles 1; molWeight 50.0136; } thermodynamics @@ -23356,7 +21898,6 @@ C2H6O__CH3OCH3 { specie { - nMoles 1; molWeight 46.0695; } thermodynamics @@ -23372,7 +21913,6 @@ C12H4Cl4O3_1368 { specie { - nMoles 1; molWeight 337.976; } thermodynamics @@ -23388,7 +21928,6 @@ E-_electron_gas { specie { - nMoles 1; molWeight 0.000545; } thermodynamics @@ -23404,7 +21943,6 @@ NH2OH { specie { - nMoles 1; molWeight 33.03; } thermodynamics @@ -23420,7 +21958,6 @@ Mn5N2(S) { specie { - nMoles 1; molWeight 302.703; } thermodynamics @@ -23436,7 +21973,6 @@ P2 { specie { - nMoles 1; molWeight 61.9476; } thermodynamics @@ -23452,7 +21988,6 @@ CBr3Cl__TriBromo { specie { - nMoles 1; molWeight 287.167; } thermodynamics @@ -23468,7 +22003,6 @@ C6H3_CH2=C=C=C=C=C { specie { - nMoles 1; molWeight 75.0908; } thermodynamics @@ -23484,7 +22018,6 @@ ClF3 { specie { - nMoles 1; molWeight 92.4482; } thermodynamics @@ -23500,7 +22033,6 @@ C18H36O4_9,10-di { specie { - nMoles 1; molWeight 316.485; } thermodynamics @@ -23516,7 +22048,6 @@ SiHF3 { specie { - nMoles 1; molWeight 86.0892; } thermodynamics @@ -23532,7 +22063,6 @@ C5H12O(L) { specie { - nMoles 1; molWeight 88.1508; } thermodynamics @@ -23548,7 +22078,6 @@ D2- { specie { - nMoles 1; molWeight 4.02874; } thermodynamics @@ -23564,7 +22093,6 @@ ND2 { specie { - nMoles 1; molWeight 18.0349; } thermodynamics @@ -23580,7 +22108,6 @@ C3H4O2_AcrylAcid { specie { - nMoles 1; molWeight 72.0641; } thermodynamics @@ -23596,7 +22123,6 @@ CHFClBr { specie { - nMoles 1; molWeight 147.371; } thermodynamics @@ -23612,7 +22138,6 @@ AlCl { specie { - nMoles 1; molWeight 62.4345; } thermodynamics @@ -23628,7 +22153,6 @@ C3H6O__OXETANE { specie { - nMoles 1; molWeight 58.0807; } thermodynamics @@ -23644,7 +22168,6 @@ PO- { specie { - nMoles 1; molWeight 46.9737; } thermodynamics @@ -23660,7 +22183,6 @@ C4F2 { specie { - nMoles 1; molWeight 86.0414; } thermodynamics @@ -23676,7 +22198,6 @@ I2_gas { specie { - nMoles 1; molWeight 253.809; } thermodynamics @@ -23692,7 +22213,6 @@ CH3C(CH3)2CH3 { specie { - nMoles 1; molWeight 72.1514; } thermodynamics @@ -23708,7 +22228,6 @@ GeCl2____triplet { specie { - nMoles 1; molWeight 143.496; } thermodynamics @@ -23724,7 +22243,6 @@ Cl2O7 { specie { - nMoles 1; molWeight 182.902; } thermodynamics @@ -23740,7 +22258,6 @@ BrBrO_Br-Br-O { specie { - nMoles 1; molWeight 175.801; } thermodynamics @@ -23756,7 +22273,6 @@ C8H7N__o-ToluoNitr { specie { - nMoles 1; molWeight 117.152; } thermodynamics @@ -23772,7 +22288,6 @@ ClNC_biradical { specie { - nMoles 1; molWeight 61.4709; } thermodynamics @@ -23788,7 +22303,6 @@ C10H__linear { specie { - nMoles 1; molWeight 121.119; } thermodynamics @@ -23804,7 +22318,6 @@ K2O2(g) { specie { - nMoles 1; molWeight 110.203; } thermodynamics @@ -23820,7 +22333,6 @@ NITRO-PENTANE { specie { - nMoles 1; molWeight 117.149; } thermodynamics @@ -23836,7 +22348,6 @@ Ar { specie { - nMoles 1; molWeight 39.948; } thermodynamics @@ -23852,7 +22363,6 @@ I- { specie { - nMoles 1; molWeight 126.905; } thermodynamics @@ -23868,7 +22378,6 @@ C4H9O2_tert-Buty { specie { - nMoles 1; molWeight 89.1151; } thermodynamics @@ -23884,7 +22393,6 @@ C24H18__1,3,5_TPB { specie { - nMoles 1; molWeight 306.411; } thermodynamics @@ -23900,7 +22408,6 @@ C { specie { - nMoles 1; molWeight 12.0112; } thermodynamics @@ -23916,7 +22423,6 @@ Na2O(a) { specie { - nMoles 1; molWeight 61.979; } thermodynamics @@ -23932,7 +22438,6 @@ FeCl2(L) { specie { - nMoles 1; molWeight 126.753; } thermodynamics @@ -23948,7 +22453,6 @@ Na2O(c) { specie { - nMoles 1; molWeight 61.979; } thermodynamics @@ -23964,7 +22468,6 @@ CF3-CHCl2__HF123 { specie { - nMoles 1; molWeight 152.931; } thermodynamics @@ -23980,7 +22483,6 @@ C5H5_cyPentadiene { specie { - nMoles 1; molWeight 65.0956; } thermodynamics @@ -23996,7 +22498,6 @@ MgCO3(cr) { specie { - nMoles 1; molWeight 84.3213; } thermodynamics @@ -24012,7 +22513,6 @@ C6H12O_Oxepane { specie { - nMoles 1; molWeight 100.162; } thermodynamics @@ -24028,7 +22528,6 @@ C6D6 { specie { - nMoles 1; molWeight 84.1515; } thermodynamics @@ -24044,7 +22543,6 @@ C2D2O_Ketene-D2 { specie { - nMoles 1; molWeight 44.0499; } thermodynamics @@ -24060,7 +22558,6 @@ Zn(cr) { specie { - nMoles 1; molWeight 65.37; } thermodynamics @@ -24076,7 +22573,6 @@ C3H7_i-propyl { specie { - nMoles 1; molWeight 43.0892; } thermodynamics @@ -24092,7 +22588,6 @@ AlOH { specie { - nMoles 1; molWeight 43.9889; } thermodynamics @@ -24108,7 +22603,6 @@ MgTiO3(L) { specie { - nMoles 1; molWeight 120.21; } thermodynamics @@ -24124,7 +22618,6 @@ H3PO { specie { - nMoles 1; molWeight 49.9971; } thermodynamics @@ -24140,7 +22633,6 @@ Pt-_Platinum_anion { specie { - nMoles 1; molWeight 195.091; } thermodynamics @@ -24156,7 +22648,6 @@ CH2BrI { specie { - nMoles 1; molWeight 220.832; } thermodynamics @@ -24172,7 +22663,6 @@ C6H11__1-ene-6-yl { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -24188,7 +22678,6 @@ SF5- { specie { - nMoles 1; molWeight 127.057; } thermodynamics @@ -24204,7 +22693,6 @@ C4H6O_2.5-DHFuran { specie { - nMoles 1; molWeight 70.0918; } thermodynamics @@ -24220,7 +22708,6 @@ C5H3+_CyPentTriene { specie { - nMoles 1; molWeight 63.0791; } thermodynamics @@ -24236,7 +22723,6 @@ Br2- { specie { - nMoles 1; molWeight 159.802; } thermodynamics @@ -24252,7 +22738,6 @@ Fe3O4(L)_Liquid { specie { - nMoles 1; molWeight 231.539; } thermodynamics @@ -24268,7 +22753,6 @@ C8H18,n-octane { specie { - nMoles 1; molWeight 114.233; } thermodynamics @@ -24284,7 +22768,6 @@ C12H6Cl4O2 { specie { - nMoles 1; molWeight 323.992; } thermodynamics @@ -24300,7 +22783,6 @@ CF2+ { specie { - nMoles 1; molWeight 50.0074; } thermodynamics @@ -24316,7 +22798,6 @@ N-C10H22_DECANE { specie { - nMoles 1; molWeight 142.287; } thermodynamics @@ -24332,7 +22813,6 @@ S(a) { specie { - nMoles 1; molWeight 32.064; } thermodynamics @@ -24348,7 +22828,6 @@ Mo { specie { - nMoles 1; molWeight 95.94; } thermodynamics @@ -24364,7 +22843,6 @@ C10H9_1-methylen { specie { - nMoles 1; molWeight 129.183; } thermodynamics @@ -24380,7 +22858,6 @@ HCN+ { specie { - nMoles 1; molWeight 27.0253; } thermodynamics @@ -24396,7 +22873,6 @@ C12H10_biphenyl { specie { - nMoles 1; molWeight 154.214; } thermodynamics @@ -24412,7 +22888,6 @@ NH4Cl(III) { specie { - nMoles 1; molWeight 53.4916; } thermodynamics @@ -24428,7 +22903,6 @@ SO2FCl { specie { - nMoles 1; molWeight 118.514; } thermodynamics @@ -24444,7 +22918,6 @@ CH3N2_cy(-CH2N=N*- { specie { - nMoles 1; molWeight 43.0485; } thermodynamics @@ -24460,7 +22933,6 @@ C3H5O__CH3C(O)CH2 { specie { - nMoles 1; molWeight 57.0727; } thermodynamics @@ -24476,7 +22948,6 @@ C(NO2)4 { specie { - nMoles 1; molWeight 196.033; } thermodynamics @@ -24492,7 +22963,6 @@ NH2NO2_NITRAMIDE { specie { - nMoles 1; molWeight 62.0281; } thermodynamics @@ -24508,7 +22978,6 @@ FO2+___F-O-O+ { specie { - nMoles 1; molWeight 50.9967; } thermodynamics @@ -24524,7 +22993,6 @@ HNCN_Cyanamide { specie { - nMoles 1; molWeight 41.0325; } thermodynamics @@ -24540,7 +23008,6 @@ C5H12O_2-Pentanol { specie { - nMoles 1; molWeight 88.1508; } thermodynamics @@ -24556,7 +23023,6 @@ ZrCl4________GAS { specie { - nMoles 1; molWeight 233.032; } thermodynamics @@ -24572,7 +23038,6 @@ C5H8_1,3_Pentadi { specie { - nMoles 1; molWeight 68.1195; } thermodynamics @@ -24588,7 +23053,6 @@ o-C6H4I_radical { specie { - nMoles 1; molWeight 203.003; } thermodynamics @@ -24604,7 +23068,6 @@ C10H22(L) { specie { - nMoles 1; molWeight 142.287; } thermodynamics @@ -24620,7 +23083,6 @@ C7H5(NO2)3_(TNT) { specie { - nMoles 1; molWeight 227.134; } thermodynamics @@ -24636,7 +23098,6 @@ C2H5Cl { specie { - nMoles 1; molWeight 64.5152; } thermodynamics @@ -24652,7 +23113,6 @@ CH3O__METHOXY_RAD { specie { - nMoles 1; molWeight 31.0345; } thermodynamics @@ -24668,7 +23128,6 @@ C20H12_Benzopyrene { specie { - nMoles 1; molWeight 252.319; } thermodynamics @@ -24684,7 +23143,6 @@ CH3C { specie { - nMoles 1; molWeight 27.0462; } thermodynamics @@ -24700,7 +23158,6 @@ CH2Cl { specie { - nMoles 1; molWeight 49.4801; } thermodynamics @@ -24716,7 +23173,6 @@ N2F4 { specie { - nMoles 1; molWeight 104.007; } thermodynamics @@ -24732,7 +23188,6 @@ C6H8__1,3-Cycloh { specie { - nMoles 1; molWeight 80.1307; } thermodynamics @@ -24748,7 +23203,6 @@ C6H3N3O7_Picricaci { specie { - nMoles 1; molWeight 229.107; } thermodynamics @@ -24764,7 +23218,6 @@ C20H40O2_methyna { specie { - nMoles 1; molWeight 312.541; } thermodynamics @@ -24780,7 +23233,6 @@ N3H+ { specie { - nMoles 1; molWeight 43.0275; } thermodynamics @@ -24796,7 +23248,6 @@ BH3 { specie { - nMoles 1; molWeight 13.8349; } thermodynamics @@ -24812,7 +23263,6 @@ CH2NO__H2C=N-O* { specie { - nMoles 1; molWeight 44.0332; } thermodynamics @@ -24828,7 +23278,6 @@ CI3 { specie { - nMoles 1; molWeight 392.724; } thermodynamics @@ -24844,7 +23293,6 @@ NCN { specie { - nMoles 1; molWeight 40.0246; } thermodynamics @@ -24860,7 +23308,6 @@ CHBr2 { specie { - nMoles 1; molWeight 172.821; } thermodynamics @@ -24876,7 +23323,6 @@ CHO2-_Formyloxy { specie { - nMoles 1; molWeight 45.0185; } thermodynamics @@ -24892,7 +23338,6 @@ CH3-_anion { specie { - nMoles 1; molWeight 15.0356; } thermodynamics @@ -24908,7 +23353,6 @@ MgAl2O4(L) { specie { - nMoles 1; molWeight 142.273; } thermodynamics @@ -24924,7 +23368,6 @@ C20H12_Perylene { specie { - nMoles 1; molWeight 252.319; } thermodynamics @@ -24940,7 +23383,6 @@ HDO2 { specie { - nMoles 1; molWeight 35.0209; } thermodynamics @@ -24956,7 +23398,6 @@ CH5N3_guanidin { specie { - nMoles 1; molWeight 59.0711; } thermodynamics @@ -24972,7 +23413,6 @@ C6H9_Cy_C5H7-4CH2 { specie { - nMoles 1; molWeight 81.1386; } thermodynamics @@ -24988,7 +23428,6 @@ C12H24O2_n-acid { specie { - nMoles 1; molWeight 200.324; } thermodynamics @@ -25004,7 +23443,6 @@ C6H9_Cy_C5H6-CH3 { specie { - nMoles 1; molWeight 81.1386; } thermodynamics @@ -25020,7 +23458,6 @@ CrO2 { specie { - nMoles 1; molWeight 83.9948; } thermodynamics @@ -25036,7 +23473,6 @@ C7H14,1-heptene { specie { - nMoles 1; molWeight 98.1896; } thermodynamics @@ -25052,7 +23488,6 @@ MUSTARD_S(CH2CH2 { specie { - nMoles 1; molWeight 159.078; } thermodynamics @@ -25068,7 +23503,6 @@ C6H11_3-ene-6yl { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -25084,7 +23518,6 @@ C12H9,o-bipheny { specie { - nMoles 1; molWeight 153.206; } thermodynamics @@ -25100,7 +23533,6 @@ ClF { specie { - nMoles 1; molWeight 54.4514; } thermodynamics @@ -25116,7 +23548,6 @@ D+ { specie { - nMoles 1; molWeight 2.01356; } thermodynamics @@ -25132,7 +23563,6 @@ HOCl+_Hypochloro { specie { - nMoles 1; molWeight 52.4598; } thermodynamics @@ -25148,7 +23578,6 @@ N2O+ { specie { - nMoles 1; molWeight 44.0123; } thermodynamics @@ -25164,7 +23593,6 @@ ClCN { specie { - nMoles 1; molWeight 61.4709; } thermodynamics @@ -25180,7 +23608,6 @@ SO2 { specie { - nMoles 1; molWeight 64.0628; } thermodynamics @@ -25196,7 +23623,6 @@ ClC3H4 { specie { - nMoles 1; molWeight 75.5183; } thermodynamics @@ -25212,7 +23638,6 @@ C14H9_3-Phenantr { specie { - nMoles 1; molWeight 177.228; } thermodynamics @@ -25228,7 +23653,6 @@ BiI { specie { - nMoles 1; molWeight 335.884; } thermodynamics @@ -25244,7 +23668,6 @@ C6H6_3,4-Dimethy { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -25260,7 +23683,6 @@ CBr2O { specie { - nMoles 1; molWeight 187.812; } thermodynamics @@ -25276,7 +23698,6 @@ CH_quartet { specie { - nMoles 1; molWeight 13.0191; } thermodynamics @@ -25292,7 +23713,6 @@ C7H7_Quadricy_Ap. { specie { - nMoles 1; molWeight 91.1338; } thermodynamics @@ -25308,7 +23728,6 @@ C7H16_NeoHeptane { specie { - nMoles 1; molWeight 100.206; } thermodynamics @@ -25324,7 +23743,6 @@ C3H3I_HCC-CH2I { specie { - nMoles 1; molWeight 165.962; } thermodynamics @@ -25340,7 +23758,6 @@ C6H6___Benzvalen { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -25356,7 +23773,6 @@ C6H8_DIHYDROBENZVA { specie { - nMoles 1; molWeight 80.1307; } thermodynamics @@ -25372,7 +23788,6 @@ C3F___Radical { specie { - nMoles 1; molWeight 55.0319; } thermodynamics @@ -25388,7 +23803,6 @@ C2HF3__CHF=CF2 { specie { - nMoles 1; molWeight 82.0255; } thermodynamics @@ -25404,7 +23818,6 @@ D2+ { specie { - nMoles 1; molWeight 4.02766; } thermodynamics @@ -25420,7 +23833,6 @@ FCO__(CFObyCOF) { specie { - nMoles 1; molWeight 47.0089; } thermodynamics @@ -25436,7 +23848,6 @@ HBr+_Hydrogen_Br { specie { - nMoles 1; molWeight 80.9083; } thermodynamics @@ -25452,7 +23863,6 @@ NOF { specie { - nMoles 1; molWeight 49.0045; } thermodynamics @@ -25468,7 +23878,6 @@ S- { specie { - nMoles 1; molWeight 32.0645; } thermodynamics @@ -25484,7 +23893,6 @@ C5H3_1,4DIYNE3YL { specie { - nMoles 1; molWeight 63.0797; } thermodynamics @@ -25500,7 +23908,6 @@ C2HF5 { specie { - nMoles 1; molWeight 120.022; } thermodynamics @@ -25516,7 +23923,6 @@ CFO- { specie { - nMoles 1; molWeight 47.0095; } thermodynamics @@ -25532,7 +23938,6 @@ C20H38O2_Gondoicac { specie { - nMoles 1; molWeight 310.525; } thermodynamics @@ -25548,7 +23953,6 @@ PbI { specie { - nMoles 1; molWeight 334.094; } thermodynamics @@ -25564,7 +23968,6 @@ DO2 { specie { - nMoles 1; molWeight 34.0129; } thermodynamics @@ -25580,7 +23983,6 @@ CH3I+_cation { specie { - nMoles 1; molWeight 141.939; } thermodynamics @@ -25596,7 +23998,6 @@ B2O2 { specie { - nMoles 1; molWeight 53.6208; } thermodynamics @@ -25612,7 +24013,6 @@ C2H5NO2_NitroEth { specie { - nMoles 1; molWeight 75.0677; } thermodynamics @@ -25628,7 +24028,6 @@ DBr { specie { - nMoles 1; molWeight 81.915; } thermodynamics @@ -25644,7 +24043,6 @@ SnH3 { specie { - nMoles 1; molWeight 121.714; } thermodynamics @@ -25660,7 +24058,6 @@ NO- { specie { - nMoles 1; molWeight 30.0066; } thermodynamics @@ -25676,7 +24073,6 @@ C3H3Cl_Chloro-Al { specie { - nMoles 1; molWeight 74.5104; } thermodynamics @@ -25692,7 +24088,6 @@ BFCl { specie { - nMoles 1; molWeight 65.2624; } thermodynamics @@ -25708,7 +24103,6 @@ C8H6__C6H5CCH { specie { - nMoles 1; molWeight 102.137; } thermodynamics @@ -25724,7 +24118,6 @@ H2CN2_cy(-CH2N=N-) { specie { - nMoles 1; molWeight 42.0405; } thermodynamics @@ -25740,7 +24133,6 @@ CHD3_Methane-D3 { specie { - nMoles 1; molWeight 19.0614; } thermodynamics @@ -25756,7 +24148,6 @@ H3PO4 { specie { - nMoles 1; molWeight 97.9953; } thermodynamics @@ -25772,7 +24163,6 @@ C2HO__HCC=O+ { specie { - nMoles 1; molWeight 41.0291; } thermodynamics @@ -25788,7 +24178,6 @@ C6H5OOH_hydroper { specie { - nMoles 1; molWeight 110.114; } thermodynamics @@ -25804,7 +24193,6 @@ C7H8__CyTriEne { specie { - nMoles 1; molWeight 92.1418; } thermodynamics @@ -25820,7 +24208,6 @@ C16H9_4-Pyrenyl { specie { - nMoles 1; molWeight 201.25; } thermodynamics @@ -25836,7 +24223,6 @@ C5H5N__1-Cyano { specie { - nMoles 1; molWeight 79.1023; } thermodynamics @@ -25852,7 +24238,6 @@ CH3CN_Methyl-Cya { specie { - nMoles 1; molWeight 41.0529; } thermodynamics @@ -25868,7 +24253,6 @@ T-C4H10O_T-Butan { specie { - nMoles 1; molWeight 74.1237; } thermodynamics @@ -25884,7 +24268,6 @@ C2H6 { specie { - nMoles 1; molWeight 30.0701; } thermodynamics @@ -25900,7 +24283,6 @@ C12H22O11_Cellobi { specie { - nMoles 1; molWeight 342.303; } thermodynamics @@ -25916,7 +24298,6 @@ s-1-2-C10H10 { specie { - nMoles 1; molWeight 130.191; } thermodynamics @@ -25932,7 +24313,6 @@ NOF3 { specie { - nMoles 1; molWeight 87.0013; } thermodynamics @@ -25948,7 +24328,6 @@ C2H4F_beta-Fluor { specie { - nMoles 1; molWeight 47.0526; } thermodynamics @@ -25964,7 +24343,6 @@ Al(OH)3 { specie { - nMoles 1; molWeight 78.0036; } thermodynamics @@ -25980,7 +24358,6 @@ NCCH2OH { specie { - nMoles 1; molWeight 57.0523; } thermodynamics @@ -25996,7 +24373,6 @@ C9H10_Methyl_styre { specie { - nMoles 1; molWeight 118.18; } thermodynamics @@ -26012,7 +24388,6 @@ H6F6 { specie { - nMoles 1; molWeight 120.038; } thermodynamics @@ -26028,7 +24403,6 @@ GeCl2____singlet { specie { - nMoles 1; molWeight 143.496; } thermodynamics @@ -26044,7 +24418,6 @@ C3H6_cyclo- { specie { - nMoles 1; molWeight 42.0813; } thermodynamics @@ -26060,7 +24433,6 @@ AlO+ { specie { - nMoles 1; molWeight 42.9804; } thermodynamics @@ -26076,7 +24448,6 @@ SF2 { specie { - nMoles 1; molWeight 70.0608; } thermodynamics @@ -26092,7 +24463,6 @@ NO2 { specie { - nMoles 1; molWeight 46.0055; } thermodynamics @@ -26108,7 +24478,6 @@ C3H5N_Propionitryl { specie { - nMoles 1; molWeight 55.08; } thermodynamics @@ -26124,7 +24493,6 @@ BBr3 { specie { - nMoles 1; molWeight 250.514; } thermodynamics @@ -26140,7 +24508,6 @@ C14H28O2_Ethyl_D { specie { - nMoles 1; molWeight 228.378; } thermodynamics @@ -26156,7 +24523,6 @@ NaO2(cr) { specie { - nMoles 1; molWeight 54.9886; } thermodynamics @@ -26172,7 +24538,6 @@ HOF { specie { - nMoles 1; molWeight 36.0058; } thermodynamics @@ -26188,7 +24553,6 @@ C4H8O_DiMethylOxyr { specie { - nMoles 1; molWeight 72.1078; } thermodynamics @@ -26204,7 +24568,6 @@ C5H9_1Buten3M3yl { specie { - nMoles 1; molWeight 69.1275; } thermodynamics @@ -26220,7 +24583,6 @@ C(NO)_cy { specie { - nMoles 1; molWeight 42.0173; } thermodynamics @@ -26236,7 +24598,6 @@ C10D8__Naphthale { specie { - nMoles 1; molWeight 136.224; } thermodynamics @@ -26252,7 +24613,6 @@ H2O(L) { specie { - nMoles 1; molWeight 18.0153; } thermodynamics @@ -26268,7 +24628,6 @@ CBr2ClF___11B3 { specie { - nMoles 1; molWeight 226.264; } thermodynamics @@ -26284,7 +24643,6 @@ CH3N2*___CH3-N=N { specie { - nMoles 1; molWeight 43.0485; } thermodynamics @@ -26300,7 +24658,6 @@ C2N___N(CC)_cy { specie { - nMoles 1; molWeight 38.029; } thermodynamics @@ -26316,7 +24673,6 @@ C3H2N_CH=CHCN { specie { - nMoles 1; molWeight 52.0561; } thermodynamics @@ -26332,7 +24688,6 @@ CH3O2_Methyl_Per { specie { - nMoles 1; molWeight 47.0339; } thermodynamics @@ -26348,7 +24703,6 @@ C14H28_Cy4Decane { specie { - nMoles 1; molWeight 196.379; } thermodynamics @@ -26364,7 +24718,6 @@ CH2OOCH3 { specie { - nMoles 1; molWeight 62.0689; } thermodynamics @@ -26380,7 +24733,6 @@ HNOH+_trans_&_Eq { specie { - nMoles 1; molWeight 32.0215; } thermodynamics @@ -26396,7 +24748,6 @@ Bi(CH3)3 { specie { - nMoles 1; molWeight 254.085; } thermodynamics @@ -26412,7 +24763,6 @@ C23H46_1-Tricosen { specie { - nMoles 1; molWeight 322.623; } thermodynamics @@ -26428,7 +24778,6 @@ C3H2(3)_*HC=C=CH* { specie { - nMoles 1; molWeight 38.0494; } thermodynamics @@ -26444,7 +24793,6 @@ FC2H4OH__ATcT_C { specie { - nMoles 1; molWeight 64.06; } thermodynamics @@ -26460,7 +24808,6 @@ CH3F+_cation { specie { - nMoles 1; molWeight 34.0329; } thermodynamics @@ -26476,7 +24823,6 @@ Ge- { specie { - nMoles 1; molWeight 72.5905; } thermodynamics @@ -26492,7 +24838,6 @@ C6H2Cl3OOH__Cy { specie { - nMoles 1; molWeight 213.449; } thermodynamics @@ -26508,7 +24853,6 @@ N2O3 { specie { - nMoles 1; molWeight 76.0116; } thermodynamics @@ -26524,7 +24868,6 @@ Cl { specie { - nMoles 1; molWeight 35.453; } thermodynamics @@ -26540,7 +24883,6 @@ Cl2C=C=CCl(O*) { specie { - nMoles 1; molWeight 158.392; } thermodynamics @@ -26556,7 +24898,6 @@ NO3- { specie { - nMoles 1; molWeight 62.0054; } thermodynamics @@ -26572,7 +24913,6 @@ CrO { specie { - nMoles 1; molWeight 67.9954; } thermodynamics @@ -26588,7 +24928,6 @@ AlCl3 { specie { - nMoles 1; molWeight 133.341; } thermodynamics @@ -26604,7 +24943,6 @@ C4H3_E-1yl_Radical { specie { - nMoles 1; molWeight 51.0685; } thermodynamics @@ -26620,7 +24958,6 @@ COCl2 { specie { - nMoles 1; molWeight 98.9166; } thermodynamics @@ -26636,7 +24973,6 @@ Pd(liq) { specie { - nMoles 1; molWeight 106.4; } thermodynamics @@ -26652,7 +24988,6 @@ C10H13_C5H7-C5H6* { specie { - nMoles 1; molWeight 133.215; } thermodynamics @@ -26668,7 +25003,6 @@ C10H19_1-decenyl { specie { - nMoles 1; molWeight 139.263; } thermodynamics @@ -26684,7 +25018,6 @@ C3H6O_Propionald { specie { - nMoles 1; molWeight 58.0807; } thermodynamics @@ -26700,7 +25033,6 @@ CH3N_Rad_Triplet { specie { - nMoles 1; molWeight 29.0418; } thermodynamics @@ -26716,7 +25048,6 @@ C5H4_1,4-DIYNE { specie { - nMoles 1; molWeight 64.0876; } thermodynamics @@ -26732,7 +25063,6 @@ F2O___F-O-F { specie { - nMoles 1; molWeight 53.9962; } thermodynamics @@ -26748,7 +25078,6 @@ C30H10_Half-Buck { specie { - nMoles 1; molWeight 370.414; } thermodynamics @@ -26764,7 +25093,6 @@ C3H3F3_CF3-CH=CH2 { specie { - nMoles 1; molWeight 96.0526; } thermodynamics @@ -26780,7 +25108,6 @@ FCN+___ATcT_C { specie { - nMoles 1; molWeight 45.0157; } thermodynamics @@ -26796,7 +25123,6 @@ C5H4O_Cy_CPD-ONE { specie { - nMoles 1; molWeight 80.087; } thermodynamics @@ -26812,7 +25138,6 @@ C10H7_C6H4*-CH=CCH { specie { - nMoles 1; molWeight 127.167; } thermodynamics @@ -26828,7 +25153,6 @@ BrO+ { specie { - nMoles 1; molWeight 95.8998; } thermodynamics @@ -26844,7 +25168,6 @@ C4H4S_Thiophene { specie { - nMoles 1; molWeight 84.1405; } thermodynamics @@ -26860,7 +25183,6 @@ PbBr2 { specie { - nMoles 1; molWeight 366.992; } thermodynamics @@ -26876,7 +25198,6 @@ H3+_TRIHYDROGEN { specie { - nMoles 1; molWeight 3.02337; } thermodynamics @@ -26892,7 +25213,6 @@ C10H20_2-decene- { specie { - nMoles 1; molWeight 140.271; } thermodynamics @@ -26908,7 +25228,6 @@ s-1,2-C2H4(NO2)2 { specie { - nMoles 1; molWeight 120.065; } thermodynamics @@ -26924,7 +25243,6 @@ PT+_Platinum_cati { specie { - nMoles 1; molWeight 195.089; } thermodynamics @@ -26940,7 +25258,6 @@ H2S { specie { - nMoles 1; molWeight 34.0799; } thermodynamics @@ -26956,7 +25273,6 @@ C3H5O__CH3CH2*CO { specie { - nMoles 1; molWeight 57.0727; } thermodynamics @@ -26972,7 +25288,6 @@ CH2OH_RADICAL { specie { - nMoles 1; molWeight 31.0345; } thermodynamics @@ -26988,7 +25303,6 @@ NiS2(L) { specie { - nMoles 1; molWeight 122.838; } thermodynamics @@ -27004,7 +25318,6 @@ Mg2SiO4(cr) { specie { - nMoles 1; molWeight 140.708; } thermodynamics @@ -27020,7 +25333,6 @@ N-C9H20_NONANE { specie { - nMoles 1; molWeight 128.26; } thermodynamics @@ -27036,7 +25348,6 @@ C2H2Cl3_1,1,1-Tr { specie { - nMoles 1; molWeight 132.397; } thermodynamics @@ -27052,7 +25363,6 @@ NiS(b) { specie { - nMoles 1; molWeight 90.774; } thermodynamics @@ -27068,7 +25378,6 @@ HO2+ { specie { - nMoles 1; molWeight 33.0062; } thermodynamics @@ -27084,7 +25393,6 @@ SO { specie { - nMoles 1; molWeight 48.0634; } thermodynamics @@ -27100,7 +25408,6 @@ CCl2 { specie { - nMoles 1; molWeight 82.9172; } thermodynamics @@ -27116,7 +25423,6 @@ BrC2H4OH__ATcT_C { specie { - nMoles 1; molWeight 124.962; } thermodynamics @@ -27132,7 +25438,6 @@ C8H9_DiMethylPh_R { specie { - nMoles 1; molWeight 105.161; } thermodynamics @@ -27148,7 +25453,6 @@ CH2O-__CH**-OH { specie { - nMoles 1; molWeight 30.027; } thermodynamics @@ -27164,7 +25468,6 @@ BiF { specie { - nMoles 1; molWeight 227.978; } thermodynamics @@ -27180,7 +25483,6 @@ CrN(S) { specie { - nMoles 1; molWeight 66.0027; } thermodynamics @@ -27196,7 +25498,6 @@ MgI2(L) { specie { - nMoles 1; molWeight 278.121; } thermodynamics @@ -27212,7 +25513,6 @@ s-1-C10H7-CH*-CH3 { specie { - nMoles 1; molWeight 155.221; } thermodynamics @@ -27228,7 +25528,6 @@ CuF2 { specie { - nMoles 1; molWeight 101.537; } thermodynamics @@ -27244,7 +25543,6 @@ CH3NO__O=CH-NH2 { specie { - nMoles 1; molWeight 45.0412; } thermodynamics @@ -27260,7 +25558,6 @@ C4H5__1,3-Butadi { specie { - nMoles 1; molWeight 53.0845; } thermodynamics @@ -27276,7 +25573,6 @@ MgCl2(L) { specie { - nMoles 1; molWeight 95.218; } thermodynamics @@ -27292,7 +25588,6 @@ C2H3- { specie { - nMoles 1; molWeight 27.0468; } thermodynamics @@ -27308,7 +25603,6 @@ CH3+ { specie { - nMoles 1; molWeight 15.0345; } thermodynamics @@ -27324,7 +25618,6 @@ AlBr3 { specie { - nMoles 1; molWeight 266.684; } thermodynamics @@ -27340,7 +25633,6 @@ C3H6O__CyC3H5-OH { specie { - nMoles 1; molWeight 58.0807; } thermodynamics @@ -27356,7 +25648,6 @@ C11H24O_1-undeca { specie { - nMoles 1; molWeight 172.313; } thermodynamics @@ -27372,7 +25663,6 @@ C16H31O2_palmita { specie { - nMoles 1; molWeight 255.424; } thermodynamics @@ -27388,7 +25678,6 @@ C6F14__FC_51-14 { specie { - nMoles 1; molWeight 338.044; } thermodynamics @@ -27404,7 +25693,6 @@ C12_linear_Triplet { specie { - nMoles 1; molWeight 144.134; } thermodynamics @@ -27420,7 +25708,6 @@ C22H46___docosane { specie { - nMoles 1; molWeight 310.612; } thermodynamics @@ -27436,7 +25723,6 @@ HPO { specie { - nMoles 1; molWeight 47.9812; } thermodynamics @@ -27452,7 +25738,6 @@ FeOCl(cr) { specie { - nMoles 1; molWeight 107.299; } thermodynamics @@ -27468,7 +25753,6 @@ C5_singlet { specie { - nMoles 1; molWeight 60.0558; } thermodynamics @@ -27484,7 +25768,6 @@ Cl2C=C=CH(O*) { specie { - nMoles 1; molWeight 123.947; } thermodynamics @@ -27500,7 +25783,6 @@ P2O3 { specie { - nMoles 1; molWeight 109.946; } thermodynamics @@ -27516,7 +25798,6 @@ C10H7_Naphtyl_rad { specie { - nMoles 1; molWeight 127.167; } thermodynamics @@ -27532,7 +25813,6 @@ CHF- { specie { - nMoles 1; molWeight 32.0181; } thermodynamics @@ -27548,7 +25828,6 @@ C10H21_2-decyl { specie { - nMoles 1; molWeight 141.279; } thermodynamics @@ -27564,7 +25843,6 @@ O3 { specie { - nMoles 1; molWeight 47.9982; } thermodynamics @@ -27580,7 +25858,6 @@ NOO { specie { - nMoles 1; molWeight 46.0055; } thermodynamics @@ -27596,7 +25873,6 @@ PO { specie { - nMoles 1; molWeight 46.9732; } thermodynamics @@ -27612,7 +25888,6 @@ BF3 { specie { - nMoles 1; molWeight 67.8062; } thermodynamics @@ -27628,7 +25903,6 @@ C3H8O3_Glycerol { specie { - nMoles 1; molWeight 92.0954; } thermodynamics @@ -27644,7 +25918,6 @@ T2O__(3H2O) { specie { - nMoles 1; molWeight 111.799; } thermodynamics @@ -27660,7 +25933,6 @@ o-C6H3I_Cy { specie { - nMoles 1; molWeight 201.995; } thermodynamics @@ -27676,7 +25948,6 @@ CH3NH2-_anion__H { specie { - nMoles 1; molWeight 31.0582; } thermodynamics @@ -27692,7 +25963,6 @@ CHF2 { specie { - nMoles 1; molWeight 51.0159; } thermodynamics @@ -27708,7 +25978,6 @@ SbH3 { specie { - nMoles 1; molWeight 124.774; } thermodynamics @@ -27724,7 +25993,6 @@ C19H38O2_Stearate { specie { - nMoles 1; molWeight 298.514; } thermodynamics @@ -27740,7 +26008,6 @@ Fe(CO)5(L) { specie { - nMoles 1; molWeight 195.9; } thermodynamics @@ -27756,7 +26023,6 @@ C5H6O__4H-Pyran { specie { - nMoles 1; molWeight 82.103; } thermodynamics @@ -27772,7 +26038,6 @@ CrO3 { specie { - nMoles 1; molWeight 99.9942; } thermodynamics @@ -27788,7 +26053,6 @@ BOCl2 { specie { - nMoles 1; molWeight 97.7164; } thermodynamics @@ -27804,7 +26068,6 @@ Fe2Cl4 { specie { - nMoles 1; molWeight 253.506; } thermodynamics @@ -27820,7 +26083,6 @@ C3H7_n-propyl { specie { - nMoles 1; molWeight 43.0892; } thermodynamics @@ -27836,7 +26098,6 @@ CH2D2_Methane-D2 { specie { - nMoles 1; molWeight 18.0553; } thermodynamics @@ -27852,7 +26113,6 @@ C7H12__Cy-heptene { specie { - nMoles 1; molWeight 96.1737; } thermodynamics @@ -27868,7 +26128,6 @@ FeS(c) { specie { - nMoles 1; molWeight 87.911; } thermodynamics @@ -27884,7 +26143,6 @@ CH_excited_B2Sig { specie { - nMoles 1; molWeight 13.0191; } thermodynamics @@ -27900,7 +26158,6 @@ C3H7I_2-IodoProp { specie { - nMoles 1; molWeight 169.994; } thermodynamics @@ -27916,7 +26173,6 @@ PD3_Phosphine-D3 { specie { - nMoles 1; molWeight 37.0161; } thermodynamics @@ -27932,7 +26188,6 @@ C14H9_2-Phenantr { specie { - nMoles 1; molWeight 177.228; } thermodynamics @@ -27948,7 +26203,6 @@ CH2-NH-CH3 { specie { - nMoles 1; molWeight 44.0768; } thermodynamics @@ -27964,7 +26218,6 @@ C4F10 { specie { - nMoles 1; molWeight 238.029; } thermodynamics @@ -27980,7 +26233,6 @@ C2H4ClF_1,1-Chlo { specie { - nMoles 1; molWeight 82.5056; } thermodynamics @@ -27996,7 +26248,6 @@ C18H29O2_Linolenat { specie { - nMoles 1; molWeight 277.431; } thermodynamics @@ -28012,7 +26263,6 @@ N2+ { specie { - nMoles 1; molWeight 28.0129; } thermodynamics @@ -28028,7 +26278,6 @@ He+ { specie { - nMoles 1; molWeight 4.00206; } thermodynamics @@ -28044,7 +26293,6 @@ C16H32O2_Palmitiac { specie { - nMoles 1; molWeight 256.432; } thermodynamics @@ -28060,7 +26308,6 @@ SO2F2 { specie { - nMoles 1; molWeight 102.06; } thermodynamics @@ -28076,7 +26323,6 @@ P4O10(cr) { specie { - nMoles 1; molWeight 283.889; } thermodynamics @@ -28092,7 +26338,6 @@ C2Cl6 { specie { - nMoles 1; molWeight 236.74; } thermodynamics @@ -28108,7 +26353,6 @@ C4H6Cl2_3,4-DiCl { specie { - nMoles 1; molWeight 124.998; } thermodynamics @@ -28124,7 +26368,6 @@ N2O+_NON+ { specie { - nMoles 1; molWeight 44.0123; } thermodynamics @@ -28140,7 +26383,6 @@ m-CHLOROPHENYL { specie { - nMoles 1; molWeight 111.552; } thermodynamics @@ -28156,7 +26398,6 @@ C2H5_ethyl_radic { specie { - nMoles 1; molWeight 29.0622; } thermodynamics @@ -28172,7 +26413,6 @@ C4H8O__CyButanol { specie { - nMoles 1; molWeight 72.1078; } thermodynamics @@ -28188,7 +26428,6 @@ C8H2_linear { specie { - nMoles 1; molWeight 98.1051; } thermodynamics @@ -28204,7 +26443,6 @@ C2F4__FC-1114 { specie { - nMoles 1; molWeight 100.016; } thermodynamics @@ -28220,7 +26458,6 @@ C2HClF2_cis { specie { - nMoles 1; molWeight 98.4801; } thermodynamics @@ -28236,7 +26473,6 @@ C18H36_1-Octadece { specie { - nMoles 1; molWeight 252.488; } thermodynamics @@ -28252,7 +26488,6 @@ MnO2(S) { specie { - nMoles 1; molWeight 86.9368; } thermodynamics @@ -28268,7 +26503,6 @@ C6H7__C5H5-1-CH2 { specie { - nMoles 1; molWeight 79.1227; } thermodynamics @@ -28284,7 +26518,6 @@ Cr(L) { specie { - nMoles 1; molWeight 51.996; } thermodynamics @@ -28300,7 +26533,6 @@ P4_tetrahedral { specie { - nMoles 1; molWeight 123.895; } thermodynamics @@ -28316,7 +26548,6 @@ ZrF4 { specie { - nMoles 1; molWeight 167.214; } thermodynamics @@ -28332,7 +26563,6 @@ CD2_Deutherometh { specie { - nMoles 1; molWeight 16.0393; } thermodynamics @@ -28348,7 +26578,6 @@ C2H2Cl2_1,1- { specie { - nMoles 1; molWeight 96.9442; } thermodynamics @@ -28364,7 +26593,6 @@ BFCl2 { specie { - nMoles 1; molWeight 100.715; } thermodynamics @@ -28380,7 +26608,6 @@ C6H9_a { specie { - nMoles 1; molWeight 81.1386; } thermodynamics @@ -28396,7 +26623,6 @@ CH2N2_Carbodiimi { specie { - nMoles 1; molWeight 42.0405; } thermodynamics @@ -28412,7 +26638,6 @@ CH3CHO_Acetaldehy { specie { - nMoles 1; molWeight 44.0536; } thermodynamics @@ -28428,7 +26653,6 @@ s-2,4-C6H4Cl2O_cis { specie { - nMoles 1; molWeight 163.004; } thermodynamics @@ -28444,7 +26668,6 @@ C7H14O2_Enanthic { specie { - nMoles 1; molWeight 130.188; } thermodynamics @@ -28460,7 +26683,6 @@ C6H13__2-Hexyl { specie { - nMoles 1; molWeight 85.1705; } thermodynamics @@ -28476,7 +26698,6 @@ s-1,3,5-C6H3Cl3 { specie { - nMoles 1; molWeight 181.45; } thermodynamics @@ -28492,7 +26713,6 @@ C3H2(1)_HCC-CH** { specie { - nMoles 1; molWeight 38.0494; } thermodynamics @@ -28508,7 +26728,6 @@ HAlO { specie { - nMoles 1; molWeight 43.9889; } thermodynamics @@ -28524,7 +26743,6 @@ C6H11_1ene2M-yl { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -28540,7 +26758,6 @@ H2N2O__H2NN=O { specie { - nMoles 1; molWeight 46.0287; } thermodynamics @@ -28556,7 +26773,6 @@ S5 { specie { - nMoles 1; molWeight 160.32; } thermodynamics @@ -28572,7 +26788,6 @@ CH6N+__CH3NH3+ { specie { - nMoles 1; molWeight 32.0651; } thermodynamics @@ -28588,7 +26803,6 @@ C7H4__CH(CCH)3 { specie { - nMoles 1; molWeight 88.1099; } thermodynamics @@ -28604,7 +26818,6 @@ CrCl6 { specie { - nMoles 1; molWeight 264.714; } thermodynamics @@ -28620,7 +26833,6 @@ PH2+ { specie { - nMoles 1; molWeight 32.9897; } thermodynamics @@ -28636,7 +26848,6 @@ C5H6O_2-Me_Furan { specie { - nMoles 1; molWeight 82.103; } thermodynamics @@ -28652,7 +26863,6 @@ CH2ClBr { specie { - nMoles 1; molWeight 129.381; } thermodynamics @@ -28668,7 +26878,6 @@ CT4__methane_T-4 { specie { - nMoles 1; molWeight 203.611; } thermodynamics @@ -28684,7 +26893,6 @@ C3H8O2_C3H7O-OH { specie { - nMoles 1; molWeight 76.096; } thermodynamics @@ -28700,7 +26908,6 @@ SB(CH3)3 { specie { - nMoles 1; molWeight 166.855; } thermodynamics @@ -28716,7 +26923,6 @@ FeS2(S) { specie { - nMoles 1; molWeight 119.975; } thermodynamics @@ -28732,7 +26938,6 @@ C2O_(CCO) { specie { - nMoles 1; molWeight 40.0217; } thermodynamics @@ -28748,7 +26953,6 @@ C2H6N2_Azomethan { specie { - nMoles 1; molWeight 58.0835; } thermodynamics @@ -28764,7 +26968,6 @@ C6H7_1,3,5_Linear { specie { - nMoles 1; molWeight 79.1227; } thermodynamics @@ -28780,7 +26983,6 @@ HClO4 { specie { - nMoles 1; molWeight 100.459; } thermodynamics @@ -28796,7 +26998,6 @@ C2N+___C-CN { specie { - nMoles 1; molWeight 38.0285; } thermodynamics @@ -28812,7 +27013,6 @@ C6_linear_triplet { specie { - nMoles 1; molWeight 72.0669; } thermodynamics @@ -28828,7 +27028,6 @@ CH2DNO2 { specie { - nMoles 1; molWeight 62.0467; } thermodynamics @@ -28844,7 +27043,6 @@ Pb+ { specie { - nMoles 1; molWeight 207.189; } thermodynamics @@ -28860,7 +27058,6 @@ N2- { specie { - nMoles 1; molWeight 28.0139; } thermodynamics @@ -28876,7 +27073,6 @@ BCl2+ { specie { - nMoles 1; molWeight 81.7165; } thermodynamics @@ -28892,7 +27088,6 @@ BHF2 { specie { - nMoles 1; molWeight 49.8158; } thermodynamics @@ -28908,7 +27103,6 @@ C6H7O5(NO2)3__NC { specie { - nMoles 1; molWeight 297.136; } thermodynamics @@ -28924,7 +27118,6 @@ HC(OO)_cyclo_rad { specie { - nMoles 1; molWeight 45.0179; } thermodynamics @@ -28940,7 +27133,6 @@ CH4N2_cyc(-CH2-N { specie { - nMoles 1; molWeight 44.0564; } thermodynamics @@ -28956,7 +27148,6 @@ K20(g) { specie { - nMoles 1; molWeight 94.2034; } thermodynamics @@ -28972,7 +27163,6 @@ CH2Br2 { specie { - nMoles 1; molWeight 173.829; } thermodynamics @@ -28988,7 +27178,6 @@ ClONO2_Clnitrat { specie { - nMoles 1; molWeight 97.4579; } thermodynamics @@ -29004,7 +27193,6 @@ NH4NO3_gas { specie { - nMoles 1; molWeight 80.0435; } thermodynamics @@ -29020,7 +27208,6 @@ Cl+ { specie { - nMoles 1; molWeight 35.4525; } thermodynamics @@ -29036,7 +27223,6 @@ CF2 { specie { - nMoles 1; molWeight 50.008; } thermodynamics @@ -29052,7 +27238,6 @@ CH2N-_H*C=NH_trans { specie { - nMoles 1; molWeight 28.0343; } thermodynamics @@ -29068,7 +27253,6 @@ C4H9O_N-Butoxy_R { specie { - nMoles 1; molWeight 73.1157; } thermodynamics @@ -29084,7 +27268,6 @@ s-*CH2ONO2 { specie { - nMoles 1; molWeight 76.032; } thermodynamics @@ -29100,7 +27283,6 @@ NH2O__RADICAL { specie { - nMoles 1; molWeight 32.022; } thermodynamics @@ -29116,7 +27298,6 @@ F2O+__FOF+ { specie { - nMoles 1; molWeight 53.9957; } thermodynamics @@ -29132,7 +27313,6 @@ AlF2- { specie { - nMoles 1; molWeight 64.9788; } thermodynamics @@ -29148,7 +27328,6 @@ O4+_cation { specie { - nMoles 1; molWeight 63.9971; } thermodynamics @@ -29164,7 +27343,6 @@ Na2O2(b) { specie { - nMoles 1; molWeight 77.9784; } thermodynamics @@ -29180,7 +27358,6 @@ Ag+ { specie { - nMoles 1; molWeight 107.869; } thermodynamics @@ -29196,7 +27373,6 @@ C6H14(L)_n-hexa { specie { - nMoles 1; molWeight 86.1785; } thermodynamics @@ -29212,7 +27388,6 @@ C18H38_n-Octadeca { specie { - nMoles 1; molWeight 254.504; } thermodynamics @@ -29228,7 +27403,6 @@ C10H4Cl4_2,3,6,7 { specie { - nMoles 1; molWeight 265.955; } thermodynamics @@ -29244,7 +27418,6 @@ C2H3O2_COOCH3 { specie { - nMoles 1; molWeight 59.045; } thermodynamics @@ -29260,7 +27433,6 @@ C2H5NH2__Et-amin { specie { - nMoles 1; molWeight 45.0848; } thermodynamics @@ -29276,7 +27448,6 @@ C6H5Br+__Cation { specie { - nMoles 1; molWeight 157.007; } thermodynamics @@ -29292,7 +27463,6 @@ C6H4__Pentaene { specie { - nMoles 1; molWeight 76.0988; } thermodynamics @@ -29308,7 +27478,6 @@ C10H8O__Naphtol { specie { - nMoles 1; molWeight 144.175; } thermodynamics @@ -29324,7 +27493,6 @@ AlH3 { specie { - nMoles 1; molWeight 30.0054; } thermodynamics @@ -29340,7 +27508,6 @@ ZrN { specie { - nMoles 1; molWeight 105.227; } thermodynamics @@ -29356,7 +27523,6 @@ C3HBr3_BromoAllene { specie { - nMoles 1; molWeight 276.744; } thermodynamics @@ -29372,7 +27538,6 @@ s-1,2,3,5-C6H2Cl4 { specie { - nMoles 1; molWeight 215.895; } thermodynamics @@ -29388,7 +27553,6 @@ CCl2F2_FREON-12 { specie { - nMoles 1; molWeight 120.914; } thermodynamics @@ -29404,7 +27568,6 @@ CH2=S { specie { - nMoles 1; molWeight 46.0911; } thermodynamics @@ -29420,7 +27583,6 @@ C5H12,i-pentane { specie { - nMoles 1; molWeight 72.1514; } thermodynamics @@ -29436,7 +27598,6 @@ C2H3O2_HOCH2C=O { specie { - nMoles 1; molWeight 59.045; } thermodynamics @@ -29452,7 +27613,6 @@ C5H6N2_Cyclo_2-A { specie { - nMoles 1; molWeight 94.117; } thermodynamics @@ -29468,7 +27628,6 @@ MgH { specie { - nMoles 1; molWeight 25.32; } thermodynamics @@ -29484,7 +27643,6 @@ C4H7O_CH3CH2CH2CO { specie { - nMoles 1; molWeight 71.0998; } thermodynamics @@ -29500,7 +27658,6 @@ C8H16_CyOctane { specie { - nMoles 1; molWeight 112.217; } thermodynamics @@ -29516,7 +27673,6 @@ NF2 { specie { - nMoles 1; molWeight 52.0035; } thermodynamics @@ -29532,7 +27688,6 @@ C17H36_HeptaDecan { specie { - nMoles 1; molWeight 240.476; } thermodynamics @@ -29548,7 +27703,6 @@ HNOH+_cis { specie { - nMoles 1; molWeight 32.0215; } thermodynamics @@ -29564,7 +27718,6 @@ N- { specie { - nMoles 1; molWeight 14.0072; } thermodynamics @@ -29580,7 +27733,6 @@ Ag- { specie { - nMoles 1; molWeight 107.871; } thermodynamics @@ -29596,7 +27748,6 @@ C7H7_Benzyl_rad { specie { - nMoles 1; molWeight 91.1338; } thermodynamics @@ -29612,7 +27763,6 @@ CrO3- { specie { - nMoles 1; molWeight 99.9947; } thermodynamics @@ -29628,7 +27778,6 @@ C3Br4_PerBrAllene { specie { - nMoles 1; molWeight 355.637; } thermodynamics @@ -29644,7 +27793,6 @@ m-C6H4I2 { specie { - nMoles 1; molWeight 329.908; } thermodynamics @@ -29660,7 +27808,6 @@ C5H3_CycloPentat { specie { - nMoles 1; molWeight 63.0797; } thermodynamics @@ -29676,7 +27823,6 @@ CNH2+_triradical { specie { - nMoles 1; molWeight 28.0332; } thermodynamics @@ -29692,7 +27838,6 @@ CH3S_Radical { specie { - nMoles 1; molWeight 47.0991; } thermodynamics @@ -29708,7 +27853,6 @@ CHFCl2___FC-21 { specie { - nMoles 1; molWeight 102.924; } thermodynamics @@ -29724,7 +27868,6 @@ C4H9O_DiEthyl_Beta { specie { - nMoles 1; molWeight 73.1157; } thermodynamics @@ -29740,7 +27883,6 @@ Rn+ { specie { - nMoles 1; molWeight 221.999; } thermodynamics @@ -29756,7 +27898,6 @@ ICN { specie { - nMoles 1; molWeight 152.922; } thermodynamics @@ -29772,7 +27913,6 @@ C8H9_C6H5CH2CH2* { specie { - nMoles 1; molWeight 105.161; } thermodynamics @@ -29788,7 +27928,6 @@ C2H4F_alfa-Fluor { specie { - nMoles 1; molWeight 47.0526; } thermodynamics @@ -29804,7 +27943,6 @@ H2NC=O__H2N-C*=O { specie { - nMoles 1; molWeight 44.0332; } thermodynamics @@ -29820,7 +27958,6 @@ MgN { specie { - nMoles 1; molWeight 38.3187; } thermodynamics @@ -29836,7 +27973,6 @@ NCCHO { specie { - nMoles 1; molWeight 55.0364; } thermodynamics @@ -29852,7 +27988,6 @@ C2_singlet { specie { - nMoles 1; molWeight 24.0223; } thermodynamics @@ -29868,7 +28003,6 @@ OT_Tritium_Hydro { specie { - nMoles 1; molWeight 63.8994; } thermodynamics @@ -29884,7 +28018,6 @@ Si3N4(cr) { specie { - nMoles 1; molWeight 140.285; } thermodynamics @@ -29900,7 +28033,6 @@ C6H4Cl2_o-Clbenzen { specie { - nMoles 1; molWeight 147.005; } thermodynamics @@ -29916,7 +28048,6 @@ Cu(L) { specie { - nMoles 1; molWeight 63.54; } thermodynamics @@ -29932,7 +28063,6 @@ C6H5_phenyl_radi { specie { - nMoles 1; molWeight 77.1068; } thermodynamics @@ -29948,7 +28078,6 @@ C3H4N2__Imidogen { specie { - nMoles 1; molWeight 68.0787; } thermodynamics @@ -29964,7 +28093,6 @@ PbBr { specie { - nMoles 1; molWeight 287.091; } thermodynamics @@ -29980,7 +28108,6 @@ CuF { specie { - nMoles 1; molWeight 82.5384; } thermodynamics @@ -29996,7 +28123,6 @@ SF4 { specie { - nMoles 1; molWeight 108.058; } thermodynamics @@ -30012,7 +28138,6 @@ HOBr+___ATcT_C { specie { - nMoles 1; molWeight 96.9077; } thermodynamics @@ -30028,7 +28153,6 @@ H4C3_PROPYNE { specie { - nMoles 1; molWeight 40.0653; } thermodynamics @@ -30044,7 +28168,6 @@ C4H9_n-butyl { specie { - nMoles 1; molWeight 57.1163; } thermodynamics @@ -30060,7 +28183,6 @@ C5H8O2_2-Pentenoic { specie { - nMoles 1; molWeight 100.118; } thermodynamics @@ -30076,7 +28198,6 @@ O-C12D9_Biphenyl { specie { - nMoles 1; molWeight 162.261; } thermodynamics @@ -30092,7 +28213,6 @@ C4__singlet { specie { - nMoles 1; molWeight 48.0446; } thermodynamics @@ -30108,7 +28228,6 @@ C4H8O_EthylOxyran { specie { - nMoles 1; molWeight 72.1078; } thermodynamics @@ -30124,7 +28243,6 @@ BI3 { specie { - nMoles 1; molWeight 391.524; } thermodynamics @@ -30140,7 +28258,6 @@ C6H5ClO__2,4-cyc { specie { - nMoles 1; molWeight 128.559; } thermodynamics @@ -30156,7 +28273,6 @@ N2F2 { specie { - nMoles 1; molWeight 66.0102; } thermodynamics @@ -30172,7 +28288,6 @@ C8H6__Pentalene { specie { - nMoles 1; molWeight 102.137; } thermodynamics @@ -30188,7 +28303,6 @@ C2H2Br2_trans { specie { - nMoles 1; molWeight 185.84; } thermodynamics @@ -30204,7 +28318,6 @@ SiCl2 { specie { - nMoles 1; molWeight 98.992; } thermodynamics @@ -30220,7 +28333,6 @@ C5H10__2MB-2-ene { specie { - nMoles 1; molWeight 70.1355; } thermodynamics @@ -30236,7 +28348,6 @@ N-DODECANE { specie { - nMoles 1; molWeight 170.341; } thermodynamics @@ -30252,7 +28363,6 @@ HCCN_Triplet { specie { - nMoles 1; molWeight 39.037; } thermodynamics @@ -30268,7 +28378,6 @@ S2F2__(S=SF2) { specie { - nMoles 1; molWeight 102.125; } thermodynamics @@ -30284,7 +28393,6 @@ C4H4O2_1,4-Dioxin { specie { - nMoles 1; molWeight 84.0753; } thermodynamics @@ -30300,7 +28408,6 @@ Cr2O3(I) { specie { - nMoles 1; molWeight 151.99; } thermodynamics @@ -30316,7 +28423,6 @@ OS(g)__Osmium { specie { - nMoles 1; molWeight 190.2; } thermodynamics @@ -30332,7 +28438,6 @@ C4H10N2_1,4-PIPE { specie { - nMoles 1; molWeight 86.1377; } thermodynamics @@ -30348,7 +28453,6 @@ C3H7O_Propoxy_rad { specie { - nMoles 1; molWeight 59.0886; } thermodynamics @@ -30364,7 +28468,6 @@ C3H5NH2_Cyclopro { specie { - nMoles 1; molWeight 57.0959; } thermodynamics @@ -30380,7 +28483,6 @@ ClCN+___ATcT_C { specie { - nMoles 1; molWeight 61.4703; } thermodynamics @@ -30396,7 +28498,6 @@ C6H11__2-ene-6-yl { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -30412,7 +28513,6 @@ WC(cr) { specie { - nMoles 1; molWeight 195.861; } thermodynamics @@ -30428,7 +28528,6 @@ C4F8_CY { specie { - nMoles 1; molWeight 200.032; } thermodynamics @@ -30444,7 +28543,6 @@ CHCl3_Chloroform { specie { - nMoles 1; molWeight 119.378; } thermodynamics @@ -30460,7 +28558,6 @@ C5H5_1yne3ene5yl { specie { - nMoles 1; molWeight 65.0956; } thermodynamics @@ -30476,7 +28573,6 @@ H3PO3__[P(OH)3] { specie { - nMoles 1; molWeight 81.9959; } thermodynamics @@ -30492,7 +28588,6 @@ ZnSO4(b) { specie { - nMoles 1; molWeight 161.432; } thermodynamics @@ -30508,7 +28603,6 @@ CH3CO_ACETYL_RAD { specie { - nMoles 1; molWeight 43.0456; } thermodynamics @@ -30524,7 +28618,6 @@ N2H2_Isodiazene { specie { - nMoles 1; molWeight 30.0293; } thermodynamics @@ -30540,7 +28633,6 @@ HSO3__HO-SO2 { specie { - nMoles 1; molWeight 81.0702; } thermodynamics @@ -30556,7 +28648,6 @@ NOO+___cation { specie { - nMoles 1; molWeight 46.005; } thermodynamics @@ -30572,7 +28663,6 @@ CH3-NH-NH2 { specie { - nMoles 1; molWeight 46.0724; } thermodynamics @@ -30588,7 +28678,6 @@ SCl { specie { - nMoles 1; molWeight 67.517; } thermodynamics @@ -30604,7 +28693,6 @@ H5F5 { specie { - nMoles 1; molWeight 100.032; } thermodynamics @@ -30620,7 +28708,6 @@ CH2O2+__CH2(OO)+ { specie { - nMoles 1; molWeight 46.0253; } thermodynamics @@ -30636,7 +28723,6 @@ F2O2+ { specie { - nMoles 1; molWeight 69.9951; } thermodynamics @@ -30652,7 +28738,6 @@ C3Cl3_123Cy-Radic { specie { - nMoles 1; molWeight 142.392; } thermodynamics @@ -30668,7 +28753,6 @@ N2H4+__Hydrazine { specie { - nMoles 1; molWeight 32.0447; } thermodynamics @@ -30684,7 +28768,6 @@ Mg2TiO4(cr) { specie { - nMoles 1; molWeight 160.522; } thermodynamics @@ -30700,7 +28783,6 @@ C5H12O2_n-Pentyl { specie { - nMoles 1; molWeight 104.15; } thermodynamics @@ -30716,7 +28798,6 @@ C6H5+_phenyl_cat { specie { - nMoles 1; molWeight 77.1062; } thermodynamics @@ -30732,7 +28813,6 @@ CH3-NH-CH3 { specie { - nMoles 1; molWeight 45.0848; } thermodynamics @@ -30748,7 +28828,6 @@ Fe3C_(L)_Liquid { specie { - nMoles 1; molWeight 179.552; } thermodynamics @@ -30764,7 +28843,6 @@ C4H4N2O2_Uracil { specie { - nMoles 1; molWeight 112.089; } thermodynamics @@ -30780,7 +28858,6 @@ CT_Tritium_Carbon { specie { - nMoles 1; molWeight 15.0351; } thermodynamics @@ -30796,7 +28873,6 @@ Si2N2O(cr) { specie { - nMoles 1; molWeight 100.185; } thermodynamics @@ -30812,7 +28888,6 @@ Pb(L) { specie { - nMoles 1; molWeight 207.19; } thermodynamics @@ -30828,7 +28903,6 @@ C10H16_endo { specie { - nMoles 1; molWeight 136.239; } thermodynamics @@ -30844,7 +28918,6 @@ C6H11__2M2EN4YL { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -30860,7 +28933,6 @@ MgF2 { specie { - nMoles 1; molWeight 62.3088; } thermodynamics @@ -30876,7 +28948,6 @@ C2H5OH { specie { - nMoles 1; molWeight 46.0695; } thermodynamics @@ -30892,7 +28963,6 @@ C8H8___2,3,5,7_Cy { specie { - nMoles 1; molWeight 104.153; } thermodynamics @@ -30908,7 +28978,6 @@ SF3- { specie { - nMoles 1; molWeight 89.0597; } thermodynamics @@ -30924,7 +28993,6 @@ C17H32O2_Margarole { specie { - nMoles 1; molWeight 268.443; } thermodynamics @@ -30940,7 +29008,6 @@ C20H39O2_Archidi { specie { - nMoles 1; molWeight 311.533; } thermodynamics @@ -30956,7 +29023,6 @@ C(NN)__Cyclo { specie { - nMoles 1; molWeight 40.0246; } thermodynamics @@ -30972,7 +29038,6 @@ Br2+ { specie { - nMoles 1; molWeight 159.801; } thermodynamics @@ -30988,7 +29053,6 @@ Fe3C_(S)_Solid-B { specie { - nMoles 1; molWeight 179.552; } thermodynamics @@ -31004,7 +29068,6 @@ CH3-O-CH2-O-CH3 { specie { - nMoles 1; molWeight 76.096; } thermodynamics @@ -31020,7 +29083,6 @@ C6H6O__Oxepin { specie { - nMoles 1; molWeight 94.1141; } thermodynamics @@ -31036,7 +29098,6 @@ Cr2N(S) { specie { - nMoles 1; molWeight 117.999; } thermodynamics @@ -31052,7 +29113,6 @@ CH3F__FC-41_-236 { specie { - nMoles 1; molWeight 34.0335; } thermodynamics @@ -31068,7 +29128,6 @@ o-C6H5BrO_cis(Z) { specie { - nMoles 1; molWeight 173.007; } thermodynamics @@ -31084,7 +29143,6 @@ C3Br2_BrC*=C=CBr* { specie { - nMoles 1; molWeight 195.835; } thermodynamics @@ -31100,7 +29158,6 @@ C2N+___C-N=C { specie { - nMoles 1; molWeight 38.0285; } thermodynamics @@ -31116,7 +29173,6 @@ s-2-C4H10O_2-Butan { specie { - nMoles 1; molWeight 74.1237; } thermodynamics @@ -31132,7 +29188,6 @@ C17H34O2_n-Marga { specie { - nMoles 1; molWeight 270.459; } thermodynamics @@ -31148,7 +29203,6 @@ C2H2F2_equil { specie { - nMoles 1; molWeight 64.035; } thermodynamics @@ -31164,7 +29218,6 @@ C8H8__Styrene { specie { - nMoles 1; molWeight 104.153; } thermodynamics @@ -31180,7 +29233,6 @@ C12H2_linear { specie { - nMoles 1; molWeight 146.15; } thermodynamics @@ -31196,7 +29248,6 @@ CH4+__CATION { specie { - nMoles 1; molWeight 16.0425; } thermodynamics @@ -31212,7 +29263,6 @@ C24H17 { specie { - nMoles 1; molWeight 305.403; } thermodynamics @@ -31228,7 +29278,6 @@ BCl2 { specie { - nMoles 1; molWeight 81.717; } thermodynamics @@ -31244,7 +29293,6 @@ ClC*=C=CCl*_birad { specie { - nMoles 1; molWeight 106.939; } thermodynamics @@ -31260,7 +29308,6 @@ Ge2S2 { specie { - nMoles 1; molWeight 209.308; } thermodynamics @@ -31276,7 +29323,6 @@ C5H9_Cyclopentyl { specie { - nMoles 1; molWeight 69.1275; } thermodynamics @@ -31292,7 +29338,6 @@ H2O { specie { - nMoles 1; molWeight 18.0153; } thermodynamics @@ -31308,7 +29353,6 @@ CH3CD3 { specie { - nMoles 1; molWeight 33.0885; } thermodynamics @@ -31324,7 +29368,6 @@ CI4 { specie { - nMoles 1; molWeight 519.629; } thermodynamics @@ -31340,7 +29383,6 @@ C6H11__2M4en3yl { specie { - nMoles 1; molWeight 83.1546; } thermodynamics @@ -31356,7 +29398,6 @@ B2O3(L) { specie { - nMoles 1; molWeight 69.6202; } thermodynamics @@ -31372,7 +29413,6 @@ PbF2 { specie { - nMoles 1; molWeight 245.187; } thermodynamics @@ -31388,7 +29428,6 @@ C14H10__Phenanth { specie { - nMoles 1; molWeight 178.236; } thermodynamics @@ -31404,7 +29443,6 @@ C9H7N_ISOQUINOLI { specie { - nMoles 1; molWeight 129.163; } thermodynamics @@ -31420,7 +29458,6 @@ C5H10O2_Valeric_ac { specie { - nMoles 1; molWeight 102.134; } thermodynamics @@ -31436,7 +29473,6 @@ SbF3 { specie { - nMoles 1; molWeight 178.745; } thermodynamics @@ -31452,7 +29488,6 @@ CI { specie { - nMoles 1; molWeight 138.916; } thermodynamics @@ -31468,7 +29503,6 @@ C12H6Cl2O2 { specie { - nMoles 1; molWeight 253.086; } thermodynamics @@ -31484,7 +29518,6 @@ s-(HCOOH)2__DIMER { specie { - nMoles 1; molWeight 92.0518; } thermodynamics @@ -31500,7 +29533,6 @@ C13H10O__Benzoph { specie { - nMoles 1; molWeight 182.224; } thermodynamics @@ -31516,7 +29548,6 @@ C2H2Cl2_Equilibriu { specie { - nMoles 1; molWeight 96.9442; } thermodynamics @@ -31532,7 +29563,6 @@ HNO2+_cis____HF2 { specie { - nMoles 1; molWeight 47.0129; } thermodynamics @@ -31548,7 +29578,6 @@ CBr { specie { - nMoles 1; molWeight 91.912; } thermodynamics @@ -31564,7 +29593,6 @@ C2(NO2)2 { specie { - nMoles 1; molWeight 116.033; } thermodynamics @@ -31580,7 +29608,6 @@ CCN__Radical { specie { - nMoles 1; molWeight 38.029; } thermodynamics @@ -31596,7 +29623,6 @@ C10H15__c5h8*-c5 { specie { - nMoles 1; molWeight 135.231; } thermodynamics @@ -31612,7 +29638,6 @@ H2Sn(C2H5)2 { specie { - nMoles 1; molWeight 178.83; } thermodynamics @@ -31628,7 +29653,6 @@ Al2O3(b) { specie { - nMoles 1; molWeight 101.961; } thermodynamics @@ -31644,7 +29668,6 @@ Cr { specie { - nMoles 1; molWeight 51.996; } thermodynamics @@ -31660,7 +29683,6 @@ MgSiO3(III) { specie { - nMoles 1; molWeight 100.396; } thermodynamics @@ -31676,7 +29698,6 @@ C5H7Cl2 { specie { - nMoles 1; molWeight 138.018; } thermodynamics @@ -31692,7 +29713,6 @@ C6H7+_1,4_cyDiEne { specie { - nMoles 1; molWeight 79.1221; } thermodynamics @@ -31708,7 +29728,6 @@ Cu { specie { - nMoles 1; molWeight 63.54; } thermodynamics @@ -31724,7 +29743,6 @@ HCCNO2 { specie { - nMoles 1; molWeight 71.0358; } thermodynamics @@ -31740,7 +29758,6 @@ S2Cl2 { specie { - nMoles 1; molWeight 135.034; } thermodynamics @@ -31756,7 +29773,6 @@ CHNH2+__cation { specie { - nMoles 1; molWeight 29.0412; } thermodynamics @@ -31772,7 +29788,6 @@ MgI { specie { - nMoles 1; molWeight 151.216; } thermodynamics @@ -31788,7 +29803,6 @@ C25H20___TetraPh { specie { - nMoles 1; molWeight 320.438; } thermodynamics @@ -31804,7 +29818,6 @@ C7H14O__MIAK { specie { - nMoles 1; molWeight 114.189; } thermodynamics @@ -31820,7 +29833,6 @@ Mg+ { specie { - nMoles 1; molWeight 24.3115; } thermodynamics @@ -31836,7 +29848,6 @@ C5H8O_CYC5H8=O { specie { - nMoles 1; molWeight 84.1189; } thermodynamics @@ -31852,7 +29863,6 @@ Po2_DiPolonium { specie { - nMoles 1; molWeight 420; } thermodynamics @@ -31868,7 +29878,6 @@ Cr2O3(L) { specie { - nMoles 1; molWeight 151.99; } thermodynamics @@ -31884,7 +29893,6 @@ CN- { specie { - nMoles 1; molWeight 26.0184; } thermodynamics @@ -31900,7 +29908,6 @@ HD { specie { - nMoles 1; molWeight 3.02207; } thermodynamics @@ -31916,7 +29923,6 @@ o-C6H5ClO_cis(Z) { specie { - nMoles 1; molWeight 163.004; } thermodynamics @@ -31932,7 +29938,6 @@ C4H9O_DiEthyl_Et { specie { - nMoles 1; molWeight 73.1157; } thermodynamics @@ -31948,7 +29953,6 @@ C2Br6 { specie { - nMoles 1; molWeight 503.428; } thermodynamics @@ -31964,7 +29968,6 @@ HBr { specie { - nMoles 1; molWeight 80.9089; } thermodynamics @@ -31980,7 +29983,6 @@ NCCH2O_Radical { specie { - nMoles 1; molWeight 56.0443; } thermodynamics @@ -31996,7 +29998,6 @@ Sn+ { specie { - nMoles 1; molWeight 118.689; } thermodynamics @@ -32012,7 +30013,6 @@ CH2Cl-CH2Cl { specie { - nMoles 1; molWeight 98.9602; } thermodynamics @@ -32028,7 +30028,6 @@ C2H2F4_1,1,1,2 { specie { - nMoles 1; molWeight 102.032; } thermodynamics @@ -32044,7 +30043,6 @@ C18H33O2_Oleatoxy { specie { - nMoles 1; molWeight 281.463; } thermodynamics @@ -32060,7 +30058,6 @@ C24H20Pb__TetraP { specie { - nMoles 1; molWeight 515.617; } thermodynamics @@ -32076,7 +30073,6 @@ HOCO+__radical_c { specie { - nMoles 1; molWeight 45.0174; } thermodynamics @@ -32092,7 +30088,6 @@ D2S { specie { - nMoles 1; molWeight 36.0922; } thermodynamics @@ -32108,7 +30103,6 @@ C3H3_*CH(CH=CH) { specie { - nMoles 1; molWeight 39.0574; } thermodynamics @@ -32124,7 +30118,6 @@ C18H34O2_Oleic_ac { specie { - nMoles 1; molWeight 282.47; } thermodynamics @@ -32140,7 +30133,6 @@ PF2 { specie { - nMoles 1; molWeight 68.9706; } thermodynamics @@ -32156,7 +30148,6 @@ C6H8_3-CH3-1,3C5H5 { specie { - nMoles 1; molWeight 80.1307; } thermodynamics @@ -32172,7 +30163,6 @@ C(NO)+_cy { specie { - nMoles 1; molWeight 42.0167; } thermodynamics @@ -32188,7 +30178,6 @@ Ca { specie { - nMoles 1; molWeight 40.08; } thermodynamics @@ -32204,7 +30193,6 @@ C5H12__n-pentane { specie { - nMoles 1; molWeight 72.1514; } thermodynamics @@ -32220,7 +30208,6 @@ C8H8__Cubane { specie { - nMoles 1; molWeight 104.153; } thermodynamics @@ -32236,7 +30223,6 @@ C4H8O2_DIOXANE { specie { - nMoles 1; molWeight 88.1072; } thermodynamics @@ -32252,7 +30238,6 @@ AlO { specie { - nMoles 1; molWeight 42.9809; } thermodynamics @@ -32268,7 +30253,6 @@ Mo2C(S) { specie { - nMoles 1; molWeight 203.891; } thermodynamics @@ -32284,7 +30268,6 @@ C3H7S_2-PropylThio { specie { - nMoles 1; molWeight 75.1532; } thermodynamics @@ -32300,7 +30283,6 @@ C8H16O2_cis-acid { specie { - nMoles 1; molWeight 144.216; } thermodynamics @@ -32316,7 +30298,6 @@ SF5Br { specie { - nMoles 1; molWeight 206.957; } thermodynamics @@ -32332,7 +30313,6 @@ Mo(s) { specie { - nMoles 1; molWeight 95.94; } thermodynamics @@ -32348,7 +30328,6 @@ C3H6O2_C2H5COOH { specie { - nMoles 1; molWeight 74.0801; } thermodynamics @@ -32364,7 +30343,6 @@ cy-C5H5+__cycation { specie { - nMoles 1; molWeight 65.0951; } thermodynamics @@ -32380,7 +30358,6 @@ NO2- { specie { - nMoles 1; molWeight 46.006; } thermodynamics @@ -32396,7 +30373,6 @@ C2HBr4_1,1,2,2 { specie { - nMoles 1; molWeight 344.634; } thermodynamics @@ -32412,7 +30388,6 @@ F2+ { specie { - nMoles 1; molWeight 37.9963; } thermodynamics @@ -32428,7 +30403,6 @@ CF2Cl-CHClF_123a { specie { - nMoles 1; molWeight 152.931; } thermodynamics @@ -32444,7 +30418,6 @@ COOH { specie { - nMoles 1; molWeight 45.0179; } thermodynamics @@ -32460,7 +30433,6 @@ CH3COCl_Acetyl-Cl { specie { - nMoles 1; molWeight 78.4986; } thermodynamics @@ -32476,7 +30448,6 @@ Ne { specie { - nMoles 1; molWeight 20.183; } thermodynamics @@ -32492,7 +30463,6 @@ HgCl2 { specie { - nMoles 1; molWeight 271.496; } thermodynamics @@ -32508,7 +30478,6 @@ H- { specie { - nMoles 1; molWeight 1.00852; } thermodynamics @@ -32524,7 +30493,6 @@ HCCN_singlet { specie { - nMoles 1; molWeight 39.037; } thermodynamics @@ -32540,7 +30508,6 @@ C6H5-CH=CHCH=CH* { specie { - nMoles 1; molWeight 127.167; } thermodynamics @@ -32556,7 +30523,6 @@ C2H6O2_Peroxyeth { specie { - nMoles 1; molWeight 62.0689; } thermodynamics @@ -32572,7 +30538,6 @@ COS { specie { - nMoles 1; molWeight 60.0746; } thermodynamics @@ -32588,7 +30553,6 @@ C7H12__Norbornane { specie { - nMoles 1; molWeight 96.1737; } thermodynamics @@ -32604,7 +30568,6 @@ Pd(cr) { specie { - nMoles 1; molWeight 106.4; } thermodynamics @@ -32620,7 +30583,6 @@ C14H9_2-Antryl_R { specie { - nMoles 1; molWeight 177.228; } thermodynamics @@ -32636,7 +30598,6 @@ SbCl3 { specie { - nMoles 1; molWeight 228.109; } thermodynamics @@ -32652,7 +30613,6 @@ C4H9O2_s-Butyl_P { specie { - nMoles 1; molWeight 89.1151; } thermodynamics @@ -32668,7 +30628,6 @@ C4H10O_DEE_DiEth { specie { - nMoles 1; molWeight 74.1237; } thermodynamics @@ -32684,7 +30643,6 @@ SiS2__Liquid { specie { - nMoles 1; molWeight 92.214; } thermodynamics @@ -32700,7 +30658,6 @@ C6H7__C5H5-3-CH2 { specie { - nMoles 1; molWeight 79.1227; } thermodynamics @@ -32716,7 +30673,6 @@ CO2 { specie { - nMoles 1; molWeight 44.01; } thermodynamics @@ -32732,7 +30688,6 @@ C5H4_TETRAENE { specie { - nMoles 1; molWeight 64.0876; } thermodynamics @@ -32748,7 +30703,6 @@ s-1-C10H7-CH3 { specie { - nMoles 1; molWeight 142.202; } thermodynamics @@ -32764,7 +30718,6 @@ C3H7S_PropylThiol { specie { - nMoles 1; molWeight 75.1532; } thermodynamics @@ -32780,7 +30733,6 @@ C2H6O2_1,2-diOl { specie { - nMoles 1; molWeight 62.0689; } thermodynamics @@ -32796,7 +30748,6 @@ Sb________GAS { specie { - nMoles 1; molWeight 121.75; } thermodynamics @@ -32812,7 +30763,6 @@ C12H8O_DiBenzoFu { specie { - nMoles 1; molWeight 168.197; } thermodynamics @@ -32828,7 +30778,6 @@ C2N2+__NC-CN+__H { specie { - nMoles 1; molWeight 52.0352; } thermodynamics @@ -32844,7 +30793,6 @@ CH3OH(L) { specie { - nMoles 1; molWeight 32.0424; } thermodynamics @@ -32860,7 +30808,6 @@ KNO3(L) { specie { - nMoles 1; molWeight 101.107; } thermodynamics @@ -32876,7 +30823,6 @@ s-1,2-C2H2F2-trans { specie { - nMoles 1; molWeight 64.035; } thermodynamics @@ -32892,7 +30838,6 @@ C5H8N4O12_PETN { specie { - nMoles 1; molWeight 316.139; } thermodynamics @@ -32908,7 +30853,6 @@ N-NITRO-AZETIDIN { specie { - nMoles 1; molWeight 102.093; } thermodynamics @@ -32924,7 +30868,6 @@ PF3 { specie { - nMoles 1; molWeight 87.969; } thermodynamics @@ -32940,7 +30883,6 @@ H2PO__HPOH { specie { - nMoles 1; molWeight 48.9891; } thermodynamics @@ -32956,7 +30898,6 @@ Ni(cr) { specie { - nMoles 1; molWeight 58.71; } thermodynamics @@ -32972,7 +30913,6 @@ C4H10O_n-butanol { specie { - nMoles 1; molWeight 74.1237; } thermodynamics @@ -32988,7 +30928,6 @@ H2O2+__trans { specie { - nMoles 1; molWeight 34.0142; } thermodynamics @@ -33004,7 +30943,6 @@ C5H5OH_Cyclo-2,4 { specie { - nMoles 1; molWeight 82.103; } thermodynamics @@ -33020,7 +30958,6 @@ s-1,4-C6H4_BENZYNE { specie { - nMoles 1; molWeight 76.0988; } thermodynamics @@ -33036,7 +30973,6 @@ C2H5O-__CH3C*HOH- { specie { - nMoles 1; molWeight 45.0621; } thermodynamics @@ -33052,7 +30988,6 @@ C12H4Cl6O2__tric { specie { - nMoles 1; molWeight 392.882; } thermodynamics @@ -33068,7 +31003,6 @@ COCl { specie { - nMoles 1; molWeight 63.4636; } thermodynamics @@ -33084,7 +31018,6 @@ C6H8O5(NO2)2 { specie { - nMoles 1; molWeight 252.139; } thermodynamics @@ -33100,7 +31033,6 @@ C2D6N2_Azomethan { specie { - nMoles 1; molWeight 64.1203; } thermodynamics @@ -33116,7 +31048,6 @@ CBr2F2 { specie { - nMoles 1; molWeight 209.81; } thermodynamics @@ -33132,7 +31063,6 @@ Zr(L) { specie { - nMoles 1; molWeight 91.22; } thermodynamics @@ -33148,7 +31078,6 @@ C4H7O2_Peroxy_Rad { specie { - nMoles 1; molWeight 87.0992; } thermodynamics @@ -33164,7 +31093,6 @@ C10H9+_protonazule { specie { - nMoles 1; molWeight 129.183; } thermodynamics @@ -33180,7 +31108,6 @@ GeBr4 { specie { - nMoles 1; molWeight 392.194; } thermodynamics @@ -33196,7 +31123,6 @@ C2H6+_Ethane_cat { specie { - nMoles 1; molWeight 30.0696; } thermodynamics @@ -33212,7 +31138,6 @@ C9H12__1-2-4-TMB { specie { - nMoles 1; molWeight 120.196; } thermodynamics @@ -33228,7 +31153,6 @@ ZrO2(II) { specie { - nMoles 1; molWeight 123.219; } thermodynamics @@ -33244,7 +31168,6 @@ CH2CN_Radical { specie { - nMoles 1; molWeight 40.0449; } thermodynamics @@ -33260,7 +31183,6 @@ CH2N__H*C=NH_Trans { specie { - nMoles 1; molWeight 28.0338; } thermodynamics @@ -33276,7 +31198,6 @@ P4O7 { specie { - nMoles 1; molWeight 235.891; } thermodynamics @@ -33292,7 +31213,6 @@ C5H5O__1-oxy-1,4- { specie { - nMoles 1; molWeight 81.095; } thermodynamics @@ -33308,7 +31228,6 @@ C6H12O2_MeValere { specie { - nMoles 1; molWeight 116.161; } thermodynamics @@ -33324,7 +31243,6 @@ C7H8_Quadricyclen { specie { - nMoles 1; molWeight 92.1418; } thermodynamics @@ -33340,7 +31258,6 @@ C2H5I { specie { - nMoles 1; molWeight 155.967; } thermodynamics @@ -33356,7 +31273,6 @@ CH3OH_Metanol { specie { - nMoles 1; molWeight 32.0424; } thermodynamics @@ -33372,7 +31288,6 @@ S+ { specie { - nMoles 1; molWeight 32.0635; } thermodynamics @@ -33388,7 +31303,6 @@ C4H10_isobutane { specie { - nMoles 1; molWeight 58.1243; } thermodynamics @@ -33404,7 +31318,6 @@ C12H5Cl5O2_PD { specie { - nMoles 1; molWeight 358.437; } thermodynamics @@ -33420,7 +31333,6 @@ C16H30O2_acid { specie { - nMoles 1; molWeight 254.416; } thermodynamics @@ -33436,7 +31348,6 @@ MgH2(L) { specie { - nMoles 1; molWeight 26.3279; } thermodynamics @@ -33452,7 +31363,6 @@ C3H4Cl { specie { - nMoles 1; molWeight 75.5183; } thermodynamics @@ -33468,7 +31378,6 @@ C3F6__CF2=CF-CF3 { specie { - nMoles 1; molWeight 150.024; } thermodynamics @@ -33484,7 +31393,6 @@ s-(NH2)2C=N-NO2 { specie { - nMoles 1; molWeight 104.069; } thermodynamics @@ -33500,7 +31408,6 @@ C3H3O_*CH2-CH=CO { specie { - nMoles 1; molWeight 55.0568; } thermodynamics @@ -33516,7 +31423,6 @@ CNN { specie { - nMoles 1; molWeight 40.0246; } thermodynamics @@ -33532,7 +31438,6 @@ C2H3F2_Radical { specie { - nMoles 1; molWeight 65.043; } thermodynamics @@ -33548,7 +31453,6 @@ C2D2_Acetylene-D { specie { - nMoles 1; molWeight 28.0505; } thermodynamics @@ -33564,7 +31468,6 @@ Br- { specie { - nMoles 1; molWeight 79.9014; } thermodynamics @@ -33580,7 +31483,6 @@ MgSO4(I) { specie { - nMoles 1; molWeight 120.374; } thermodynamics @@ -33596,7 +31498,6 @@ C2HFCl2_equilibr { specie { - nMoles 1; molWeight 114.935; } thermodynamics @@ -33612,7 +31513,6 @@ NiS(a) { specie { - nMoles 1; molWeight 90.774; } thermodynamics @@ -33628,7 +31528,6 @@ H3PO4(L) { specie { - nMoles 1; molWeight 97.9953; } thermodynamics @@ -33644,7 +31543,6 @@ Na2O(b) { specie { - nMoles 1; molWeight 61.979; } thermodynamics @@ -33660,7 +31558,6 @@ CH3C(O)O-ONO2 { specie { - nMoles 1; molWeight 121.05; } thermodynamics @@ -33676,7 +31573,6 @@ C3H3Cl_1-Cl-1Prop { specie { - nMoles 1; molWeight 74.5104; } thermodynamics @@ -33692,7 +31588,6 @@ C2H { specie { - nMoles 1; molWeight 25.0303; } thermodynamics @@ -33708,7 +31603,6 @@ ZnSO4(ap) { specie { - nMoles 1; molWeight 161.432; } thermodynamics @@ -33724,7 +31618,6 @@ CH3NO2 { specie { - nMoles 1; molWeight 61.0406; } thermodynamics @@ -33740,7 +31633,6 @@ NH2OH__cis { specie { - nMoles 1; molWeight 33.03; } thermodynamics @@ -33756,7 +31648,6 @@ HgBr2 { specie { - nMoles 1; molWeight 360.392; } thermodynamics @@ -33772,7 +31663,6 @@ C4H7OOH__Peroxyb { specie { - nMoles 1; molWeight 88.1072; } thermodynamics @@ -33788,7 +31678,6 @@ C18H36O2_etPalmita { specie { - nMoles 1; molWeight 284.486; } thermodynamics @@ -33804,7 +31693,6 @@ COFCl { specie { - nMoles 1; molWeight 82.462; } thermodynamics @@ -33820,7 +31708,6 @@ NHD { specie { - nMoles 1; molWeight 17.0288; } thermodynamics @@ -33836,7 +31723,6 @@ C12H23O2__1,12 { specie { - nMoles 1; molWeight 199.316; } thermodynamics @@ -33852,7 +31738,6 @@ CH3SnH3 { specie { - nMoles 1; molWeight 136.749; } thermodynamics @@ -33868,7 +31753,6 @@ C5H9_2-en-5yl { specie { - nMoles 1; molWeight 69.1275; } thermodynamics @@ -33884,7 +31768,6 @@ C6H6+_Benzene_ion { specie { - nMoles 1; molWeight 78.1142; } thermodynamics @@ -33900,7 +31783,6 @@ BrCN { specie { - nMoles 1; molWeight 105.919; } thermodynamics @@ -33916,7 +31798,6 @@ C2HClF2_trans { specie { - nMoles 1; molWeight 98.4801; } thermodynamics @@ -33932,7 +31813,6 @@ SF { specie { - nMoles 1; molWeight 51.0624; } thermodynamics @@ -33948,7 +31828,6 @@ HgO(cr) { specie { - nMoles 1; molWeight 216.589; } thermodynamics @@ -33964,7 +31843,6 @@ C8H7___i-styryl { specie { - nMoles 1; molWeight 103.145; } thermodynamics @@ -33980,7 +31858,6 @@ GeCl { specie { - nMoles 1; molWeight 108.043; } thermodynamics @@ -33996,7 +31873,6 @@ CHClF2__HCFC-22 { specie { - nMoles 1; molWeight 86.4689; } thermodynamics @@ -34012,7 +31888,6 @@ O2 { specie { - nMoles 1; molWeight 31.9988; } thermodynamics @@ -34028,7 +31903,6 @@ S2 { specie { - nMoles 1; molWeight 64.128; } thermodynamics @@ -34044,7 +31918,6 @@ C7H10__Norbornene { specie { - nMoles 1; molWeight 94.1578; } thermodynamics @@ -34060,7 +31933,6 @@ CHF__triplet { specie { - nMoles 1; molWeight 32.0175; } thermodynamics @@ -34076,7 +31948,6 @@ CH2O+__CH**-OH { specie { - nMoles 1; molWeight 30.0259; } thermodynamics @@ -34092,7 +31963,6 @@ Si(L) { specie { - nMoles 1; molWeight 28.086; } thermodynamics @@ -34108,7 +31978,6 @@ FO2____F-O-O { specie { - nMoles 1; molWeight 50.9972; } thermodynamics @@ -34124,7 +31993,6 @@ C4H8__Isobuten { specie { - nMoles 1; molWeight 56.1084; } thermodynamics @@ -34140,7 +32008,6 @@ C2HF { specie { - nMoles 1; molWeight 44.0287; } thermodynamics @@ -34156,7 +32023,6 @@ CH5+_cation { specie { - nMoles 1; molWeight 17.0505; } thermodynamics @@ -34172,7 +32038,6 @@ C13H26O2_n-acide { specie { - nMoles 1; molWeight 214.351; } thermodynamics @@ -34188,7 +32053,6 @@ NiO(cr)C { specie { - nMoles 1; molWeight 74.7094; } thermodynamics @@ -34204,7 +32068,6 @@ SiC2 { specie { - nMoles 1; molWeight 52.1083; } thermodynamics @@ -34220,7 +32083,6 @@ C20H38O2_EtOleate { specie { - nMoles 1; molWeight 310.525; } thermodynamics @@ -34236,7 +32098,6 @@ beta_HMX__198-54 { specie { - nMoles 1; molWeight 296.157; } thermodynamics @@ -34252,7 +32113,6 @@ Rn { specie { - nMoles 1; molWeight 222; } thermodynamics @@ -34268,7 +32128,6 @@ NH4NO3(L) { specie { - nMoles 1; molWeight 80.0435; } thermodynamics @@ -34284,7 +32143,6 @@ CH2O2-__CH2(OO)- { specie { - nMoles 1; molWeight 46.0264; } thermodynamics @@ -34300,7 +32158,6 @@ C7H8(L)_Toluene { specie { - nMoles 1; molWeight 92.1418; } thermodynamics @@ -34316,7 +32173,6 @@ CrCl { specie { - nMoles 1; molWeight 87.449; } thermodynamics @@ -34332,7 +32188,6 @@ Jet-A(L)_C12H23 { specie { - nMoles 1; molWeight 167.317; } thermodynamics @@ -34348,7 +32203,6 @@ OS(cr) { specie { - nMoles 1; molWeight 190.2; } thermodynamics @@ -34364,7 +32218,6 @@ C15H32_n-PentaDe { specie { - nMoles 1; molWeight 198.395; } thermodynamics @@ -34380,7 +32233,6 @@ PO-_Polonium_anion { specie { - nMoles 1; molWeight 210.001; } thermodynamics @@ -34396,7 +32248,6 @@ Br2S { specie { - nMoles 1; molWeight 191.866; } thermodynamics @@ -34412,7 +32263,6 @@ O-C12D9_________O- { specie { - nMoles 1; molWeight 162.261; } thermodynamics @@ -34428,7 +32278,6 @@ GeBr { specie { - nMoles 1; molWeight 152.491; } thermodynamics @@ -34444,7 +32293,6 @@ C6H6(L) { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -34460,7 +32308,6 @@ C4H7__trans-2-Bu { specie { - nMoles 1; molWeight 55.1004; } thermodynamics @@ -34476,7 +32323,6 @@ Ni3S2(L) { specie { - nMoles 1; molWeight 240.258; } thermodynamics @@ -34492,7 +32338,6 @@ N2O3-_ONONO- { specie { - nMoles 1; molWeight 76.0121; } thermodynamics @@ -34508,7 +32353,6 @@ C5H5O2__2-Penten { specie { - nMoles 1; molWeight 97.0944; } thermodynamics @@ -34524,7 +32368,6 @@ C2H5O2__C2H5OO { specie { - nMoles 1; molWeight 61.061; } thermodynamics @@ -34540,7 +32383,6 @@ C6H4(C2H)CH=CH* { specie { - nMoles 1; molWeight 127.167; } thermodynamics @@ -34556,7 +32398,6 @@ CF3+ { specie { - nMoles 1; molWeight 69.0058; } thermodynamics @@ -34572,7 +32413,6 @@ O(CH)2O_Glyoxal { specie { - nMoles 1; molWeight 58.037; } thermodynamics @@ -34588,7 +32428,6 @@ Fe(L) { specie { - nMoles 1; molWeight 55.847; } thermodynamics @@ -34604,7 +32443,6 @@ W { specie { - nMoles 1; molWeight 183.85; } thermodynamics @@ -34620,7 +32458,6 @@ C19H36O2_meOleic { specie { - nMoles 1; molWeight 296.498; } thermodynamics @@ -34636,7 +32473,6 @@ MgCl2 { specie { - nMoles 1; molWeight 95.218; } thermodynamics @@ -34652,7 +32488,6 @@ C10H15_JP10_RAD. { specie { - nMoles 1; molWeight 135.231; } thermodynamics @@ -34668,7 +32503,6 @@ B2F4 { specie { - nMoles 1; molWeight 97.6156; } thermodynamics @@ -34684,7 +32518,6 @@ C6H6_1,3-Butadie { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -34700,7 +32533,6 @@ MgCl2(cr) { specie { - nMoles 1; molWeight 95.218; } thermodynamics @@ -34716,7 +32548,6 @@ Xe { specie { - nMoles 1; molWeight 131.3; } thermodynamics @@ -34732,7 +32563,6 @@ GeS2(II)(s) { specie { - nMoles 1; molWeight 136.718; } thermodynamics @@ -34748,7 +32578,6 @@ Al2O { specie { - nMoles 1; molWeight 69.9624; } thermodynamics @@ -34764,7 +32593,6 @@ CuO { specie { - nMoles 1; molWeight 79.5394; } thermodynamics @@ -34780,7 +32608,6 @@ Mg2SiO4(L) { specie { - nMoles 1; molWeight 140.708; } thermodynamics @@ -34796,7 +32623,6 @@ SCl2+ { specie { - nMoles 1; molWeight 102.969; } thermodynamics @@ -34812,7 +32638,6 @@ C20H32O2_Arachid { specie { - nMoles 1; molWeight 304.477; } thermodynamics @@ -34828,7 +32653,6 @@ Sb4__tetrahedron { specie { - nMoles 1; molWeight 487; } thermodynamics @@ -34844,7 +32668,6 @@ CH4___ANHARMONIC { specie { - nMoles 1; molWeight 16.043; } thermodynamics @@ -34860,7 +32683,6 @@ B2H2 { specie { - nMoles 1; molWeight 23.6379; } thermodynamics @@ -34876,7 +32698,6 @@ C2Cl5___Pentachl { specie { - nMoles 1; molWeight 201.287; } thermodynamics @@ -34892,7 +32713,6 @@ C2Br3 { specie { - nMoles 1; molWeight 263.725; } thermodynamics @@ -34908,7 +32728,6 @@ C4H6_Dime_acetylen { specie { - nMoles 1; molWeight 54.0924; } thermodynamics @@ -34924,7 +32743,6 @@ CHF2Br_HBFC-22B1 { specie { - nMoles 1; molWeight 130.917; } thermodynamics @@ -34940,7 +32758,6 @@ CNN- { specie { - nMoles 1; molWeight 40.0251; } thermodynamics @@ -34956,7 +32773,6 @@ CH2=CHO*__Vinyl- { specie { - nMoles 1; molWeight 43.0456; } thermodynamics @@ -34972,7 +32788,6 @@ p-C6H4I2 { specie { - nMoles 1; molWeight 329.908; } thermodynamics @@ -34988,7 +32803,6 @@ C9H12__propylben { specie { - nMoles 1; molWeight 120.196; } thermodynamics @@ -35004,7 +32818,6 @@ ClO { specie { - nMoles 1; molWeight 51.4524; } thermodynamics @@ -35020,7 +32833,6 @@ C18H15N__Triphamin { specie { - nMoles 1; molWeight 245.327; } thermodynamics @@ -35036,7 +32848,6 @@ C8H7___1,3,5,7_Cy { specie { - nMoles 1; molWeight 103.145; } thermodynamics @@ -35052,7 +32863,6 @@ PbS(cr)__GALENA { specie { - nMoles 1; molWeight 239.254; } thermodynamics @@ -35068,7 +32878,6 @@ MgBr2 { specie { - nMoles 1; molWeight 184.114; } thermodynamics @@ -35084,7 +32893,6 @@ C4H2+__DiAcetyle { specie { - nMoles 1; molWeight 50.06; } thermodynamics @@ -35100,7 +32908,6 @@ KNO3(a)_Rhombic { specie { - nMoles 1; molWeight 101.107; } thermodynamics @@ -35116,7 +32923,6 @@ C2HCl3 { specie { - nMoles 1; molWeight 165.834; } thermodynamics @@ -35132,7 +32938,6 @@ C5H5N5O__Guanine { specie { - nMoles 1; molWeight 151.129; } thermodynamics @@ -35148,7 +32953,6 @@ s-1-C10H7-CH2* { specie { - nMoles 1; molWeight 141.194; } thermodynamics @@ -35164,7 +32968,6 @@ C16H320O2_etMyrist { specie { - nMoles 1; molWeight 256.432; } thermodynamics @@ -35180,7 +32983,6 @@ PH3_RRHO { specie { - nMoles 1; molWeight 33.9977; } thermodynamics @@ -35196,7 +32998,6 @@ C4H6Cl2_1,4-DiCl { specie { - nMoles 1; molWeight 124.998; } thermodynamics @@ -35212,7 +33013,6 @@ CHBr2Cl { specie { - nMoles 1; molWeight 208.274; } thermodynamics @@ -35228,7 +33028,6 @@ HNO2-_cis____HF2 { specie { - nMoles 1; molWeight 47.014; } thermodynamics @@ -35244,7 +33043,6 @@ C2F6____FC-116 { specie { - nMoles 1; molWeight 138.013; } thermodynamics @@ -35260,7 +33058,6 @@ ClC2H4OH__ATcT_C { specie { - nMoles 1; molWeight 80.5146; } thermodynamics @@ -35276,7 +33073,6 @@ AlBr { specie { - nMoles 1; molWeight 106.882; } thermodynamics @@ -35292,7 +33088,6 @@ C6Cr23 { specie { - nMoles 1; molWeight 1267.97; } thermodynamics @@ -35308,7 +33103,6 @@ C6H6_1,3-Hexadie { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -35324,7 +33118,6 @@ Na2O { specie { - nMoles 1; molWeight 61.979; } thermodynamics @@ -35340,7 +33133,6 @@ CHCl { specie { - nMoles 1; molWeight 48.4721; } thermodynamics @@ -35356,7 +33148,6 @@ CH4____RRHO { specie { - nMoles 1; molWeight 16.043; } thermodynamics @@ -35372,7 +33163,6 @@ C4H10_n-butane { specie { - nMoles 1; molWeight 58.1243; } thermodynamics @@ -35388,7 +33178,6 @@ ClI__Iodine_Chlo { specie { - nMoles 1; molWeight 162.357; } thermodynamics @@ -35404,7 +33193,6 @@ C4F6_CycloButene { specie { - nMoles 1; molWeight 162.035; } thermodynamics @@ -35420,7 +33208,6 @@ C24Cl12_Coronene { specie { - nMoles 1; molWeight 713.704; } thermodynamics @@ -35436,7 +33223,6 @@ O2- { specie { - nMoles 1; molWeight 31.9993; } thermodynamics @@ -35452,7 +33238,6 @@ SD { specie { - nMoles 1; molWeight 34.0781; } thermodynamics @@ -35468,7 +33253,6 @@ C3H2F4_CF3-CF=CF3 { specie { - nMoles 1; molWeight 114.043; } thermodynamics @@ -35484,7 +33268,6 @@ BF4- { specie { - nMoles 1; molWeight 86.8051; } thermodynamics @@ -35500,7 +33283,6 @@ NO2HCCNO2_radical { specie { - nMoles 1; molWeight 117.041; } thermodynamics @@ -35516,7 +33298,6 @@ C4H5O2_E-Crotoat { specie { - nMoles 1; molWeight 85.0833; } thermodynamics @@ -35532,7 +33313,6 @@ MgF2+ { specie { - nMoles 1; molWeight 62.3083; } thermodynamics @@ -35548,7 +33328,6 @@ C14H30_Tetradecan { specie { - nMoles 1; molWeight 198.395; } thermodynamics @@ -35564,7 +33343,6 @@ SF3+ { specie { - nMoles 1; molWeight 89.0587; } thermodynamics @@ -35580,7 +33358,6 @@ H2+ { specie { - nMoles 1; molWeight 2.0154; } thermodynamics @@ -35596,7 +33373,6 @@ C3H8O_2propanol { specie { - nMoles 1; molWeight 60.0966; } thermodynamics @@ -35612,7 +33388,6 @@ BrO2__Br-O-O { specie { - nMoles 1; molWeight 111.9; } thermodynamics @@ -35628,7 +33403,6 @@ NH+ { specie { - nMoles 1; molWeight 15.0141; } thermodynamics @@ -35644,7 +33418,6 @@ C6H5ClO__2,5-cyc { specie { - nMoles 1; molWeight 128.559; } thermodynamics @@ -35660,7 +33433,6 @@ C7H8__1,6-diyne { specie { - nMoles 1; molWeight 92.1418; } thermodynamics @@ -35676,7 +33448,6 @@ CHCl2 { specie { - nMoles 1; molWeight 83.9251; } thermodynamics @@ -35692,7 +33463,6 @@ C2H3I_Iodoethyle { specie { - nMoles 1; molWeight 153.951; } thermodynamics @@ -35708,7 +33478,6 @@ CH2N__H*C=NH__cis { specie { - nMoles 1; molWeight 28.0338; } thermodynamics @@ -35724,7 +33493,6 @@ Na(L) { specie { - nMoles 1; molWeight 22.9898; } thermodynamics @@ -35740,7 +33508,6 @@ B(L) { specie { - nMoles 1; molWeight 10.811; } thermodynamics @@ -35756,7 +33523,6 @@ C10H2__linear { specie { - nMoles 1; molWeight 122.127; } thermodynamics @@ -35772,7 +33538,6 @@ B3O3F3 { specie { - nMoles 1; molWeight 137.426; } thermodynamics @@ -35788,7 +33553,6 @@ PbCl { specie { - nMoles 1; molWeight 242.643; } thermodynamics @@ -35804,7 +33568,6 @@ C2H5OH(L)_McBrid { specie { - nMoles 1; molWeight 46.0695; } thermodynamics @@ -35820,7 +33583,6 @@ C10_linear_triple { specie { - nMoles 1; molWeight 120.112; } thermodynamics @@ -35836,7 +33598,6 @@ C2Cl2F4__FC-114 { specie { - nMoles 1; molWeight 170.922; } thermodynamics @@ -35852,7 +33613,6 @@ H2S2__H-S-S-H { specie { - nMoles 1; molWeight 66.1439; } thermodynamics @@ -35868,7 +33628,6 @@ MgO { specie { - nMoles 1; molWeight 40.3114; } thermodynamics @@ -35884,7 +33643,6 @@ C4H8,cis2-buten { specie { - nMoles 1; molWeight 56.1084; } thermodynamics @@ -35900,7 +33658,6 @@ Si { specie { - nMoles 1; molWeight 28.086; } thermodynamics @@ -35916,7 +33673,6 @@ C7H5NS_Benzothiaz { specie { - nMoles 1; molWeight 135.189; } thermodynamics @@ -35932,7 +33688,6 @@ AlCl2 { specie { - nMoles 1; molWeight 97.8875; } thermodynamics @@ -35948,7 +33703,6 @@ s-(CH3)3COOC(CH3) { specie { - nMoles 1; molWeight 146.231; } thermodynamics @@ -35964,7 +33718,6 @@ H7F7 { specie { - nMoles 1; molWeight 140.045; } thermodynamics @@ -35980,7 +33733,6 @@ C2H3F { specie { - nMoles 1; molWeight 46.0446; } thermodynamics @@ -35996,7 +33748,6 @@ C3H5_Cyclopropyl { specie { - nMoles 1; molWeight 41.0733; } thermodynamics @@ -36012,7 +33763,6 @@ NSC3H3_IsoThiazole { specie { - nMoles 1; molWeight 85.1281; } thermodynamics @@ -36028,7 +33778,6 @@ PbS(L) { specie { - nMoles 1; molWeight 239.254; } thermodynamics @@ -36044,7 +33793,6 @@ COF2-_anion { specie { - nMoles 1; molWeight 66.0079; } thermodynamics @@ -36060,7 +33808,6 @@ CN { specie { - nMoles 1; molWeight 26.0179; } thermodynamics @@ -36076,7 +33823,6 @@ C3H6O2_Meacetate { specie { - nMoles 1; molWeight 74.0801; } thermodynamics @@ -36092,7 +33838,6 @@ C6H9__C5H7-3-CH2* { specie { - nMoles 1; molWeight 81.1386; } thermodynamics @@ -36108,7 +33853,6 @@ IO2__I-O-O { specie { - nMoles 1; molWeight 158.903; } thermodynamics @@ -36124,7 +33868,6 @@ C2H3+__Vinylium { specie { - nMoles 1; molWeight 27.0457; } thermodynamics @@ -36140,7 +33883,6 @@ K { specie { - nMoles 1; molWeight 39.102; } thermodynamics @@ -36156,7 +33898,6 @@ ZrO2 { specie { - nMoles 1; molWeight 123.219; } thermodynamics @@ -36172,7 +33913,6 @@ D- { specie { - nMoles 1; molWeight 2.01464; } thermodynamics @@ -36188,7 +33928,6 @@ HNO3+ { specie { - nMoles 1; molWeight 63.0123; } thermodynamics @@ -36204,7 +33943,6 @@ CClF { specie { - nMoles 1; molWeight 66.4626; } thermodynamics @@ -36220,7 +33958,6 @@ C6H12,cyclo- { specie { - nMoles 1; molWeight 84.1625; } thermodynamics @@ -36236,7 +33973,6 @@ s-(-ClC=C=CCl-)_cy { specie { - nMoles 1; molWeight 106.939; } thermodynamics @@ -36252,7 +33988,6 @@ CN+ { specie { - nMoles 1; molWeight 26.0173; } thermodynamics @@ -36268,7 +34003,6 @@ S2O { specie { - nMoles 1; molWeight 80.1274; } thermodynamics @@ -36284,7 +34018,6 @@ Hg(cr) { specie { - nMoles 1; molWeight 200.59; } thermodynamics @@ -36300,7 +34033,6 @@ GeS(s) { specie { - nMoles 1; molWeight 104.654; } thermodynamics @@ -36316,7 +34048,6 @@ D2O { specie { - nMoles 1; molWeight 20.0276; } thermodynamics @@ -36332,7 +34063,6 @@ DOT__Water-DT { specie { - nMoles 1; molWeight 65.9135; } thermodynamics @@ -36348,7 +34078,6 @@ B2H6 { specie { - nMoles 1; molWeight 27.6698; } thermodynamics @@ -36364,7 +34093,6 @@ TRI-NITRO_BENZEN { specie { - nMoles 1; molWeight 213.107; } thermodynamics @@ -36380,7 +34108,6 @@ SiF3 { specie { - nMoles 1; molWeight 85.0812; } thermodynamics @@ -36396,7 +34123,6 @@ C3H7NO3_NPN { specie { - nMoles 1; molWeight 105.094; } thermodynamics @@ -36412,7 +34138,6 @@ air { specie { - nMoles 1; molWeight 28.9644; } thermodynamics @@ -36428,7 +34153,6 @@ C6H5I_Iodobenzen { specie { - nMoles 1; molWeight 204.011; } thermodynamics @@ -36444,7 +34168,6 @@ o-C6H5ClO_trans(E) { specie { - nMoles 1; molWeight 163.004; } thermodynamics @@ -36460,7 +34183,6 @@ C4H5N3O__Cytosine { specie { - nMoles 1; molWeight 111.104; } thermodynamics @@ -36476,7 +34198,6 @@ HOF+_Hypoflorous { specie { - nMoles 1; molWeight 36.0052; } thermodynamics @@ -36492,7 +34213,6 @@ BOF { specie { - nMoles 1; molWeight 45.8088; } thermodynamics @@ -36508,7 +34228,6 @@ C4H8O4_Tetraoxocan { specie { - nMoles 1; molWeight 120.106; } thermodynamics @@ -36524,7 +34243,6 @@ HNO+ { specie { - nMoles 1; molWeight 31.0135; } thermodynamics @@ -36540,7 +34258,6 @@ Fe2O3(S)_Solid-A { specie { - nMoles 1; molWeight 159.692; } thermodynamics @@ -36556,7 +34273,6 @@ CH3NO__CH2=N-OH { specie { - nMoles 1; molWeight 45.0412; } thermodynamics @@ -36572,7 +34288,6 @@ C10H15_RADICAL { specie { - nMoles 1; molWeight 135.231; } thermodynamics @@ -36588,7 +34303,6 @@ C5H4OH_Cyclo-2,4 { specie { - nMoles 1; molWeight 81.095; } thermodynamics @@ -36604,7 +34318,6 @@ C6H13__2M-1yl { specie { - nMoles 1; molWeight 85.1705; } thermodynamics @@ -36620,7 +34333,6 @@ N2H3-_Hydrazine { specie { - nMoles 1; molWeight 31.0379; } thermodynamics @@ -36636,7 +34348,6 @@ C3H2(3)_H2C*-CC* { specie { - nMoles 1; molWeight 38.0494; } thermodynamics @@ -36652,7 +34363,6 @@ CH_excited_A2DEL { specie { - nMoles 1; molWeight 13.0191; } thermodynamics @@ -36668,7 +34378,6 @@ C4H5N_Cy-C3H5-CN { specie { - nMoles 1; molWeight 67.0911; } thermodynamics @@ -36684,7 +34393,6 @@ K2CO3 { specie { - nMoles 1; molWeight 138.213; } thermodynamics @@ -36700,7 +34408,6 @@ C6Cl6_Hexachloro { specie { - nMoles 1; molWeight 284.785; } thermodynamics @@ -36716,7 +34423,6 @@ BrO3 { specie { - nMoles 1; molWeight 127.899; } thermodynamics @@ -36732,7 +34438,6 @@ C8H10_1,4-dimeth { specie { - nMoles 1; molWeight 106.169; } thermodynamics @@ -36748,7 +34453,6 @@ HO3+_equil__HOOO { specie { - nMoles 1; molWeight 49.0056; } thermodynamics @@ -36764,7 +34468,6 @@ OH- { specie { - nMoles 1; molWeight 17.0079; } thermodynamics @@ -36780,7 +34483,6 @@ C6H5NH2(L) { specie { - nMoles 1; molWeight 93.1294; } thermodynamics @@ -36796,7 +34498,6 @@ CH2O+_Fornald_cati { specie { - nMoles 1; molWeight 30.0259; } thermodynamics @@ -36812,7 +34513,6 @@ C12H6Cl2O { specie { - nMoles 1; molWeight 237.087; } thermodynamics @@ -36828,7 +34528,6 @@ CD3NO2 { specie { - nMoles 1; molWeight 64.0589; } thermodynamics @@ -36844,7 +34543,6 @@ DF { specie { - nMoles 1; molWeight 21.0125; } thermodynamics @@ -36860,7 +34558,6 @@ C4H4O_Furan { specie { - nMoles 1; molWeight 68.0759; } thermodynamics @@ -36876,7 +34573,6 @@ C3H4_ALLENE { specie { - nMoles 1; molWeight 40.0653; } thermodynamics @@ -36892,7 +34588,6 @@ C2H6S_(CH3SCH3) { specie { - nMoles 1; molWeight 62.1341; } thermodynamics @@ -36908,7 +34603,6 @@ CNO__(NCO) { specie { - nMoles 1; molWeight 42.0173; } thermodynamics @@ -36924,7 +34618,6 @@ NT3__Tritium_Amo { specie { - nMoles 1; molWeight 157.707; } thermodynamics @@ -36940,7 +34633,6 @@ Na2O(L) { specie { - nMoles 1; molWeight 61.979; } thermodynamics @@ -36956,7 +34648,6 @@ CH2BrCOOH { specie { - nMoles 1; molWeight 138.946; } thermodynamics @@ -36972,7 +34663,6 @@ N2O4__O2NNO2 { specie { - nMoles 1; molWeight 92.011; } thermodynamics @@ -36988,7 +34678,6 @@ C7H9__C5H4(CH3)= { specie { - nMoles 1; molWeight 93.1498; } thermodynamics @@ -37004,7 +34693,6 @@ NO2+_cyclo_N(OO) { specie { - nMoles 1; molWeight 46.005; } thermodynamics @@ -37020,7 +34708,6 @@ HNO2+_trans_&_eq { specie { - nMoles 1; molWeight 47.0129; } thermodynamics @@ -37036,7 +34723,6 @@ C3H3_1-propynyl { specie { - nMoles 1; molWeight 39.0574; } thermodynamics @@ -37052,7 +34738,6 @@ C6H6__1,2-Hexadi { specie { - nMoles 1; molWeight 78.1147; } thermodynamics @@ -37068,7 +34753,6 @@ PbI3 { specie { - nMoles 1; molWeight 587.903; } thermodynamics @@ -37084,7 +34768,6 @@ C5H10O2_Butyrate { specie { - nMoles 1; molWeight 102.134; } thermodynamics @@ -37100,7 +34783,6 @@ N4+_cyclo { specie { - nMoles 1; molWeight 56.0263; } thermodynamics @@ -37116,7 +34798,6 @@ C8H7___2,3,5,7_Cy { specie { - nMoles 1; molWeight 103.145; } thermodynamics @@ -37132,7 +34813,6 @@ ZrO2(III) { specie { - nMoles 1; molWeight 123.219; } thermodynamics @@ -37148,7 +34828,6 @@ C6H13__2M-4yl { specie { - nMoles 1; molWeight 85.1705; } thermodynamics @@ -37164,7 +34843,6 @@ C2H5OH+_Ethanol+ { specie { - nMoles 1; molWeight 46.069; } thermodynamics @@ -37180,7 +34858,6 @@ C9H18_1-nonene { specie { - nMoles 1; molWeight 126.244; } thermodynamics @@ -37196,7 +34873,6 @@ S(b) { specie { - nMoles 1; molWeight 32.064; } thermodynamics @@ -37212,7 +34888,6 @@ Pd+__Paladium__C { specie { - nMoles 1; molWeight 106.399; } thermodynamics @@ -37228,7 +34903,6 @@ C70_FOOTBALLENE { specie { - nMoles 1; molWeight 840.781; } thermodynamics @@ -37244,7 +34918,6 @@ Mg(OH)2 { specie { - nMoles 1; molWeight 58.3267; } thermodynamics @@ -37260,7 +34933,6 @@ H+ { specie { - nMoles 1; molWeight 1.00743; } thermodynamics @@ -37276,7 +34948,6 @@ CH3Hg { specie { - nMoles 1; molWeight 215.625; } thermodynamics @@ -37292,7 +34963,6 @@ C4H7O2_EtAcetat_R { specie { - nMoles 1; molWeight 87.0992; } thermodynamics @@ -37308,7 +34978,6 @@ C2H6-_Ethane_ani { specie { - nMoles 1; molWeight 30.0707; } thermodynamics @@ -37324,7 +34993,6 @@ C3H5O2_Propionic { specie { - nMoles 1; molWeight 73.0721; } thermodynamics diff --git a/src/OpenFOAM/db/Time/Time.C b/src/OpenFOAM/db/Time/Time.C index 6aabf93eab..f3297c314b 100644 --- a/src/OpenFOAM/db/Time/Time.C +++ b/src/OpenFOAM/db/Time/Time.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | Copyright (C) 2015-2017 OpenCFD Ltd. ------------------------------------------------------------------------------- License @@ -187,6 +187,8 @@ void Foam::Time::setControls() int oldPrecision = precision_; int requiredPrecision = -1; bool found = false; + word oldTime(timeName()); + for ( precision_ = maxPrecision_; @@ -197,6 +199,14 @@ void Foam::Time::setControls() // Update the time formatting setTime(startTime_, 0); + // Check that the time name has changed otherwise exit loop + word newTime(timeName()); + if (newTime == oldTime) + { + break; + } + oldTime = newTime; + // Check the existence of the time directory with the new format found = exists(timePath(), false); diff --git a/src/OpenFOAM/db/Time/TimeIO.C b/src/OpenFOAM/db/Time/TimeIO.C index 7179fff464..86517390fa 100644 --- a/src/OpenFOAM/db/Time/TimeIO.C +++ b/src/OpenFOAM/db/Time/TimeIO.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | Copyright (C) 2016 OpenCFD Ltd. ------------------------------------------------------------------------------- License @@ -348,6 +348,20 @@ void Foam::Time::readDict() ( controlDict_.lookup("writeCompression") ); + + if + ( + writeFormat_ == IOstream::BINARY + && writeCompression_ == IOstream::COMPRESSED + ) + { + IOWarningInFunction(controlDict_) + << "Selecting compressed binary is inefficient and ineffective" + ", resetting to uncompressed binary" + << endl; + + writeCompression_ = IOstream::UNCOMPRESSED; + } } controlDict_.readIfPresent("graphFormat", graphFormat_); diff --git a/src/OpenFOAM/fields/Fields/zeroField/zeroField.H b/src/OpenFOAM/fields/Fields/zeroField/zeroField.H index f8e53959e6..15f25f504d 100644 --- a/src/OpenFOAM/fields/Fields/zeroField/zeroField.H +++ b/src/OpenFOAM/fields/Fields/zeroField/zeroField.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -66,6 +66,10 @@ public: inline scalar operator[](const label) const; inline zeroField field() const; + + inline zeroField operator()() const; + + inline zeroField operator-() const; }; diff --git a/src/OpenFOAM/fields/Fields/zeroField/zeroFieldI.H b/src/OpenFOAM/fields/Fields/zeroField/zeroFieldI.H index fb63a48bf9..59287815fd 100644 --- a/src/OpenFOAM/fields/Fields/zeroField/zeroFieldI.H +++ b/src/OpenFOAM/fields/Fields/zeroField/zeroFieldI.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -39,4 +39,80 @@ inline Foam::zeroField Foam::zeroField::field() const } +inline Foam::zeroField Foam::zeroField::operator()() const +{ + return zeroField(); +} + + +inline Foam::zeroField Foam::zeroField::operator-() const +{ + return zeroField(); +} + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +namespace Foam +{ + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +inline const zeroField operator+(const zeroField&, const zeroField&) +{ + return zeroField(); +} + +template +inline const Type& operator+(const Type& t, const zeroField&) +{ + return t; +} + +template +inline const Type& operator+(const zeroField&, const Type& t) +{ + return t; +} + +inline const zeroField operator-(const zeroField&, const zeroField&) +{ + return zeroField(); +} + +template +inline const Type& operator-(const Type& t, const zeroField&) +{ + return t; +} + +template +inline Type operator-(const zeroField&, const Type& t) +{ + return -t; +} + +template +inline zeroField operator*(const Type& t, const zeroField&) +{ + return zeroField(); +} + +template +inline zeroField operator*(const zeroField&, const Type& t) +{ + return zeroField(); +} + +template +inline zeroField operator/(const zeroField&, const Type& t) +{ + return zeroField(); +} + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +} // End namespace Foam + // ************************************************************************* // diff --git a/src/OpenFOAM/fields/GeometricFields/GeometricField/GeometricField.C b/src/OpenFOAM/fields/GeometricFields/GeometricField/GeometricField.C index e7d6ea9140..b75ce6c3eb 100644 --- a/src/OpenFOAM/fields/GeometricFields/GeometricField/GeometricField.C +++ b/src/OpenFOAM/fields/GeometricFields/GeometricField/GeometricField.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | Copyright (C) 2015-2016 OpenCFD Ltd. ------------------------------------------------------------------------------- License @@ -1176,11 +1176,18 @@ void Foam::GeometricField::operator= this->dimensions() = gf.dimensions(); - // Transfer the storage from the tmp - primitiveFieldRef().transfer - ( - const_cast&>(gf.primitiveField()) - ); + if (tgf.isTmp()) + { + // Transfer the storage from the tmp + primitiveFieldRef().transfer + ( + const_cast&>(gf.primitiveField()) + ); + } + else + { + primitiveFieldRef() = gf.primitiveField(); + } boundaryFieldRef() = gf.boundaryField(); diff --git a/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroField.H b/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroField.H index 0eb7c87235..2a9b4fe591 100644 --- a/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroField.H +++ b/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroField.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -72,6 +72,8 @@ public: inline zeroField field() const; + inline zeroField operator()() const; + inline zeroField oldTime() const; inline zeroFieldField boundaryField() const; @@ -84,7 +86,7 @@ public: // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // - #include "geometricZeroFieldI.H" +#include "geometricZeroFieldI.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // diff --git a/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroFieldI.H b/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroFieldI.H index d6188702d5..ca5d89f3f0 100644 --- a/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroFieldI.H +++ b/src/OpenFOAM/fields/GeometricFields/geometricZeroField/geometricZeroFieldI.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -42,6 +42,11 @@ inline Foam::zeroField Foam::geometricZeroField::field() const return zeroField(); } +inline Foam::zeroField Foam::geometricZeroField::operator()() const +{ + return zeroField(); +} + inline Foam::zeroField Foam::geometricZeroField::oldTime() const { return zeroField(); diff --git a/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrix.H b/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrix.H index 1da27f106b..f96d583b1f 100644 --- a/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrix.H +++ b/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrix.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -122,6 +122,9 @@ public: //- Dictionary of controls dictionary controlDict_; + //- Default maximum number of iterations in the solver + static const label defaultMaxIter_ = 1000; + //- Maximum number of iterations in the solver label maxIter_; diff --git a/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrixSolver.C b/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrixSolver.C index 651be6cee2..dd908b91f0 100644 --- a/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrixSolver.C +++ b/src/OpenFOAM/matrices/LduMatrix/LduMatrix/LduMatrixSolver.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -131,7 +131,7 @@ Foam::LduMatrix::solver::solver controlDict_(solverDict), - maxIter_(1000), + maxIter_(defaultMaxIter_), minIter_(0), tolerance_(1e-6*pTraits::one), relTol_(Zero) diff --git a/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.C b/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.C index 11cdf31485..e9eb25143a 100644 --- a/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.C +++ b/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | ------------------------------------------------------------------------------- License @@ -35,6 +35,9 @@ namespace Foam } +const Foam::label Foam::lduMatrix::solver::defaultMaxIter_ = 1000; + + // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // Foam::lduMatrix::lduMatrix(const lduMesh& mesh) diff --git a/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.H b/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.H index 44b01b27f3..ad97c6ffaa 100644 --- a/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.H +++ b/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrix.H @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | Copyright (C) 2016 OpenCFD Ltd. ------------------------------------------------------------------------------- License @@ -107,6 +107,9 @@ public: //- Dictionary of controls dictionary controlDict_; + //- Default maximum number of iterations in the solver + static const label defaultMaxIter_; + //- Maximum number of iterations in the solver label maxIter_; diff --git a/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrixSolver.C b/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrixSolver.C index a2ba3ea463..6ab879c6db 100644 --- a/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrixSolver.C +++ b/src/OpenFOAM/matrices/lduMatrix/lduMatrix/lduMatrixSolver.C @@ -2,7 +2,7 @@ ========= | \\ / F ield | OpenFOAM: The Open Source CFD Toolbox \\ / O peration | - \\ / A nd | Copyright (C) 2011-2016 OpenFOAM Foundation + \\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation \\/ M anipulation | Copyright (C) 2016 OpenCFD Ltd. ------------------------------------------------------------------------------- License @@ -158,10 +158,10 @@ Foam::lduMatrix::solver::solver void Foam::lduMatrix::solver::readControls() { - maxIter_ = controlDict_.lookupOrDefault