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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Craig, Michael | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-08-27T23:55:34Z | - |
| dc.date.available | 2021-08-27T23:55:34Z | - |
| dc.date.created | 2021-08-28T01:55:32.677+02:00 | - |
| dc.date.issued | 2021-08-28T01:55:32.677+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/198970 | - |
| dc.description | ml submission | - |
| dc.publisher | AMBER | - |
| dc.publisher | CRANN | - |
| dc.publisher | Trinity College Dublin | - |
| dc.publisher | Irish Centre for High-End Computing (ICHEC) | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Water splitting | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Homogeneous catalysis | - |
| dc.title | Cr_41a_3_O5-cartesian | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-08-27T23:55:34Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UTPSSh | 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 | 1 | en |
| cml.energy.value | -1398.22289244 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C25H17CrN5O | en |
| cml.calculationtype | Geometry optimization Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | iochem_mol_sub | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/198970
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