Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Craig, Michael | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-02-19T17:11:28Z | - |
| dc.date.available | 2021-03-03T14:15:15Z | - |
| dc.date.created | 2021-02-19T18:11:26.317+01:00 | - |
| dc.date.issued | 2021-02-19T18:11:26.317+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195447 | - |
| dc.description | high-throughput vasp, beef-vdw calculation submission | - |
| dc.publisher | Irish Centre for High-End Computing | - |
| dc.publisher | CRANN | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.publisher | Trinity College Dublin | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /beef_molsimps/Ru_3a1_29/VAC/LS INCAR | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-19T17:11:28Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:12:23) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -315.19448039 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C21H15N3O4Ru | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | 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/100/195447
Item files in Browse 
HTML5 resume (see conditions inside)