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Manuscript title: Reductive Hydrogenation on Sulfido-Bridged Tantalum Complexes: A Mechanistic Insight
Journal: Inorg. Chem.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Puiggalí I Jou, Jordi | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2022-11-11T16:00:10Z | - |
| dc.date.available | 2023-07-25T13:27:42Z | - |
| dc.date.created | 2022-11-11T17:00:08.634+01:00 | - |
| dc.date.issued | 2022-11-11T17:00:08.634+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1099 | - |
| dc.description | [Ta2(C5Me5)2(CH2Ph)(H)(S)2] trans in triplet state | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | Original title: Reductive Hydrogenation on Sulfido-Bridged Tantalum Complexes: A Mechanistic Insight DOI: 10.1021/acs.inorgchem.3c00043 Journal: Inorg. Chem. | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.inorgchem.3c00043 | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Reductive Hydrogenation | - |
| dc.subject | Sulfido | - |
| dc.subject | Tantalum | - |
| dc.title | Ta_Sulfido_B_triplet | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-11T16:00:10Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UPBE1PBE | en |
| cml.basisset | LANL2DZ 6-31G(D,P) GENECP | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1962.55216573 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C27H38S2Ta2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Ta_Sulfido_Study | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1099
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