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Manuscript title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
Journal: PCCP
DOI: 10.1039/C9CP00105K
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mariusz, Radon | - |
| dc.coverage.spatial | None PL | - |
| dc.date.accessioned | 2019-02-01T17:36:23Z | - |
| dc.date.available | 2019-02-01T17:36:23Z | - |
| dc.date.created | 2019-02-01T18:36:21.79+01:00 | - |
| dc.date.issued | 2019-02-01T18:36:21.79+01:00 | - |
| dc.identifier.uri | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/37 | - |
| dc.description | Doublet GS (2A1 in D3, lel3) optimized in gas phase at PBE/pob-TZVP level | - |
| dc.publisher | Jagiellonian University, Faculty of Chemistry | - |
| dc.relation | Original title: Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data DOI: 10.1039/C9CP00105K Journal: PCCP | * |
| dc.rights | CC BY 4.0 (c) Jagiellonian University, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | spin-state energetics | - |
| dc.subject | Spin crossover | - |
| dc.title | /fe_en3 doubl_pbe_pob_tzvp_opt | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-02-01T17:36:23Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 6.5 | en |
| cml.method | U-DFT | en |
| cml.basisset | pob-TZVP | en |
| cml.multiplicity | 4 | en |
| cml.charge | 3.000000 | en |
| cml.energy.value | -1833.605831769 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H24FeN6 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | benchmark2019 | |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/37
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