ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Craig, Michael | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-02-25T12:23:50Z | - |
| dc.date.available | 2021-02-25T12:23:50Z | - |
| dc.date.created | 2021-02-25T13:23:48.235+01:00 | - |
| dc.date.issued | 2021-02-25T13:23:48.235+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/196155 | - |
| 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 Ru_31a_18//b3lyp_molsimps/Ru_31a_18 VAC//b3lyp_molsimps/Ru_31a_18/VAC LS Ru_31a_18_VAC_LSb3lyp | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-25T12:23:49Z | - |
| 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 | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1464.1666195 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C24H18N4O3Ru | 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/100/196155
Item files in Browse 
HTML5 resume (see conditions inside)