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Manuscript title: Calculation of reaction Free Energies in Solution: A comparison of Current Approaches
Journal: J. Phys. Chem. A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Besora, Maria | - |
| dc.date.accessioned | 2018-01-23T16:26:56Z | - |
| dc.date.available | 2018-01-23T16:26:56Z | - |
| dc.date.created | 2018-01-23T17:26:55.151+01:00 | - |
| dc.date.issued | 2018-01-23T17:26:55.151+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/8577 | - |
| dc.description | Pd(PR3)(Toluene) | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original 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.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-61 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jpca.7b11580 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | dissociation phosphines | - |
| dc.subject | Solution | - |
| dc.subject | Palladium | - |
| dc.subject | Free energy | - |
| dc.title | /in_vacuum Pd(PR3)(Toluene) | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-01-23T16:26:56Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | 6-31+g** | en |
| cml.basisset | SDD | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1434.46449406 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C25H23PPd | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Calculation of reaction Free Energies in Solution: A comparison of Current Approaches - DOI: 10.19061/iochem-bd-1-61 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/8577
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