Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Craig, Michael | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-02-25T17:10:03Z | - |
| dc.date.available | 2021-02-25T17:10:03Z | - |
| dc.date.created | 2021-02-25T18:10:01.34+01:00 | - |
| dc.date.issued | 2021-02-25T18:10:01.34+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/197048 | - |
| dc.description | LS | - |
| 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 | //tpssh_molsimps Ru_41a_3_//tpssh_molsimps/Ru_41a_3_ VAC//tpssh_molsimps/Ru_41a_3_/VAC LS Ru_41a_3_VAC_LS-cartesian | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-25T17:10:03Z | - |
| 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 | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1330.76314852 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C25H17N5Ru | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | 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/100/197048
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