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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Besora, Maria | - |
| dc.coverage.spatial | ES Tarragona Tarragona | - |
| dc.date.accessioned | 2020-11-19T23:41:10Z | - |
| dc.date.available | 2021-06-23T13:18:21Z | - |
| dc.date.created | 2020-11-20T00:41:09.094+01:00 | - |
| dc.date.issued | 2020-11-20T00:41:09.094+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/733 | - |
| dc.description | GD3bjH2O | - |
| dc.publisher | Universitat Rovira i Virgili | - |
| dc.relation | DOI: 10.1039/D1SC01016F | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-48 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D1SC01016F | * |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | GD3bjH2O | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-11-19T23:41:10Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevA.03 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31G(D,P) GENECP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -76.4257012912 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H2O | 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: | WOC_POMs_Fe4-SK,_Fe-K,_Co4-SK_and_Co-K - DOI: 10.19061/iochem-bd-2-48 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/733
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