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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Craig, Michael | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-02-25T12:25:21Z | - |
| dc.date.available | 2021-02-25T12:25:21Z | - |
| dc.date.created | 2021-02-25T13:25:20.209+01:00 | - |
| dc.date.issued | 2021-02-25T13:25:20.209+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/196186 | - |
| dc.description | high-throughput submission | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-81 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | //b3lyp_molsimps Ni_oct_desorbed_2_//b3lyp_molsimps/Ni_oct_desorbed_2_ OOH//b3lyp_molsimps/Ni_oct_desorbed_2_/OOH LS Ni_oct_desorbed_2_OOH_LSb3lyp | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-25T12:25:21Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | en |
| cml.multiplicity | 2 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -2011.630431 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C29H20N5NiO6 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis - DOI: 10.19061/iochem-bd-6-81 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/196186
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