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Manuscript title: Spectroscopic and Theoretical Studies of Ruthenium Complexes with a Noninnocent N2S2 Ligand in Different Redox States
Journal: Inorg. Chem.
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Vlaisavljevich, Bess | |
| dc.date.accessioned | 2025-08-01T14:12:51Z | - |
| dc.date.available | 2025-08-01T16:12:40.571575+02:00 | |
| dc.date.available | 2025-08-01T14:12:51Z | - |
| dc.date.created | 2025-08-01T16:12:40.571575+02:00 | |
| dc.date.issued | 2025-08-01T16:12:40.571575+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/472152 | - |
| dc.description.abstract | CASPT2 calculation for the triplet state on DFT optimized triplet geometry with a (2e,2o) active space | |
| dc.publisher | University of Iowa | |
| dc.relation | Original title: Spectroscopic and Theoretical Studies of Ruthenium Complexes with a Noninnocent N2S2 Ligand in Different Redox States DOI: 10.1021/acs.inorgchem.5c02059 Journal: Inorg. Chem. | |
| dc.relation.ispartof | Inorg. Chem. | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-564 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.5c02059 | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | triplet-on-triplet-2e_2o | |
| dc.type | dataset | |
| cml.program.name | Molcas | |
| cml.program.version | 24.02 | |
| cml.method | CASSCF | |
| cml.method | CASPT2 | |
| cml.basisset | ANO-RCC | |
| cml.multiplicity | 3 | |
| cml.charge | 2 | |
| cml.formula.generic | C40H36N3PRuS2 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | luna_ic_2025 - DOI: 10.19061/iochem-bd-6-564 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/472152
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