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Manuscript title: Exploring the Ligand Chemical Space of the [Cr(TpmR)2]2+ Spin-Crossover Family
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garcia Duran, Arnau | |
| dc.contributor.author | Cirera, Jordi | |
| dc.date.accessioned | 2026-04-01T09:47:52Z | - |
| dc.date.available | 2026-08-27T09:45:15Z | - |
| dc.date.created | 2026-04-01T09:47:41.62591Z | |
| dc.date.issued | 2026-04-01T09:47:41.62591Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/492389 | - |
| dc.description.abstract | [Cr(Tpm 4-Cl)2] LS | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation | Original title: Exploring the Ligand Chemical Space of the [Cr(TpmR)2]2+ Spin-Crossover Family DOI: 10.1021/acs.inorgchem.6c02008 Journal: Inorg. Chem. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-646 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.6c02008 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | Cr_Tpm_4-Cl_ls | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.0 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | DEF2-TZVP | |
| cml.multiplicity | 3 | |
| cml.spintype | Unrestricted | |
| cml.charge | 2 | |
| cml.energy.value | -5232.37617900145869 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C20H14Cl6CrN12 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | cr_tpm_sco - DOI: 10.19061/iochem-bd-6-646 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/492389
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