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Manuscript title: Performance of Quantum Chemistry Methods for a Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17)
Journal: Chem. Sci.
DOI: 10.1039/D4SC05471G
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mariusz, Radon | - |
| dc.date.accessioned | 2024-07-30T19:27:50Z | - |
| dc.date.available | 2024-07-30T19:27:50Z | - |
| dc.date.created | 2024-07-30T21:27:49.209689+02:00 | - |
| dc.date.issued | 2024-07-30T21:27:49.209689+02:00 | - |
| dc.identifier.uri | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/534 | - |
| dc.description | doublet, actonitrile (COSMO + explicit), optimized | - |
| dc.publisher | Jagiellonian University | - |
| dc.relation | Original title: Performance of Quantum Chemistry Methods for a Benchmark Set of Spin–State Energetics Derived from Experimental Data of 17 Transition Metal Complexes (SSE17) DOI: 10.1039/D4SC05471G Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-7-8 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4SC05471G | * |
| dc.rights | CC BY 4.0 (c) Jagiellonian University, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Spin crossover | - |
| dc.subject | Transition metal complexes | - |
| dc.title | /env_corr/a1 doubl_mecn | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-30T19:27:50Z | - |
| cml.program.name | TURBOMOLE | en |
| cml.program.version | 7.5.1 | en |
| cml.method | U-DFT | en |
| cml.basisset | def2-TZVP | en |
| cml.multiplicity | 2 | en |
| cml.charge | 1.000000 | en |
| cml.energy.value | -2524.095006549 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C20H34FeN6O2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | SSE17 - DOI: 10.19061/iochem-bd-7-8 | |
Please use this identifier to cite or link to this item:
https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/534
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