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Manuscript title: Calculation of reaction Free Energies in Solution: A comparison of Current Approaches

Journal: J. Phys. Chem. A

DOI: 10.1021/acs.jpca.7b11580

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DC FieldValueLanguage
dc.contributor.authorBesora, Maria-
dc.date.accessioned2018-01-23T16:26:58Z-
dc.date.available2018-01-23T16:26:58Z-
dc.date.created2018-01-23T17:26:56.804+01:00-
dc.date.issued2018-01-23T17:26:56.804+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/8578-
dc.descriptionPd(PR3)(Toluene)2-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Calculation of reaction Free Energies in Solution: A comparison of Current Approaches DOI: 10.1021/acs.jpca.7b11580 Journal: J. Phys. Chem. A*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-61-
dc.relation.urihttp://dx.doi.org/10.1021/acs.jpca.7b11580-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectdissociation phosphines-
dc.subjectSolution-
dc.subjectPalladium-
dc.subjectFree energy-
dc.title/in_vacuum Pd(PR3)(Toluene)2-
dc.typedataset-
dc.date.updated2018-01-23T16:26:58Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBEPBEen
cml.basisset6-31+g**en
cml.basissetSDDen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1705.70118510en
cml.energy.unitsEhen
cml.formula.genericC32H31PPden
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Calculation of reaction Free Energies in Solution: A comparison of Current Approaches - DOI: 10.19061/iochem-bd-1-61



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