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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fondevila, Adiran J. De Aguirre | - |
| dc.date.accessioned | 2019-01-17T13:46:38Z | - |
| dc.date.available | 2019-01-17T13:46:38Z | - |
| dc.date.created | 2019-01-17T14:46:36.774+01:00 | - |
| dc.date.issued | 2019-01-17T14:46:36.774+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/17737 | - |
| dc.description | 1b-2H | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-107 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Water splitting | - |
| dc.subject | Electronic structure | - |
| dc.subject | Reaction mechanisms | - |
| dc.subject | Homogeneous catalysis | - |
| dc.title | /L1 1b-2H | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-01-17T13:46:38Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31+G* | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -1180.58766251 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H12CuN4O4 | 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: | H2O_splitting_Cu_catalyzed - DOI: 10.19061/iochem-bd-1-107 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/17737
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