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Manuscript title: Spin–state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?
Journal: PCCP
DOI: 10.1039/D0CP04727A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mariusz, Radon | - |
| dc.date.accessioned | 2020-09-04T09:15:29Z | - |
| dc.date.available | 2020-09-04T09:15:29Z | - |
| dc.date.created | 2020-09-04T11:15:28.605+02:00 | - |
| dc.date.issued | 2020-09-04T11:15:28.605+02:00 | - |
| dc.identifier.uri | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/107 | - |
| dc.description | Cobaltocenium, singlet ground state, PBE0/def2TZVP | - |
| dc.publisher | Jagiellonian University, Krakow | - |
| dc.relation | Original title: Spin–state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data? DOI: 10.1039/D0CP04727A Journal: PCCP | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-7-4 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D0CP04727A | * |
| dc.rights | CC BY 4.0 (c) Jagiellonian University, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Metallocenes | - |
| dc.subject | Spin crossover | - |
| dc.title | /cobaltocenium singl_PBE0 | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-09-04T09:15:29Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.0.1 | en |
| cml.method | DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | 2 | en |
| cml.charge | 1.000000 | en |
| cml.energy.value | -1769.111323142 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C10H10Co | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | metallocenes - DOI: 10.19061/iochem-bd-7-4 | |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/107
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