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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Craig, Michael | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-02-25T12:17:09Z | - |
dc.date.available | 2021-02-25T12:17:09Z | - |
dc.date.created | 2021-02-25T13:17:07.697+01:00 | - |
dc.date.issued | 2021-02-25T13:17:07.697+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/196028 | - |
dc.description | high-throughput submission | - |
dc.publisher | Barcelona Supercomputing Center | - |
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 Ru_41a_2_//b3lyp_molsimps/Ru_41a_2_ OH//b3lyp_molsimps/Ru_41a_2_/OH LS Ru_41a_2_OH_LSb3lyp | - |
dc.type | dataset | - |
dc.date.updated | 2021-02-25T12:17:09Z | - |
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 | -1560.156801 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C29H20N5ORu | 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/100/196028