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  3. Calculation of reaction Free Energies in Solution: A comparison of Current Approaches

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DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherES64L-G09RevD.01en
cml.methodRPBEPBEen
cml.basisset6-31+g**en
cml.basissetSDDen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1434.49019594en
cml.energy.unitsEhen
cml.formula.genericC25H23PPden
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC12CCCCC1[Pd]2[P-4](C1CCCCC1)(C1CCCCC1)C1CCCCC1en
dc.contributor.authorBesora, Maria-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-01-23T16:26:39Z-
dc.date.accessioned2019-05-04T12:24:13Z-
dc.date.available2018-01-23T16:26:39Z-
dc.date.available2019-05-04T12:24:13Z-
dc.date.created2018-01-23T17:26:38.012+01:00-
dc.date.issued2018-01-23T17:26:38.012+01:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/7419-
dc.descriptionPd(PR3)(Toluene)-
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_toluene Pd(PR3)(Tolune)-
dc.typedataset-
dc.date.updated2018-01-23T16:26:39Z-
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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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Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/7419

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