Code snippets
Referenced by:
Manuscript title: Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction
Journal: J. Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Craig, Michael | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2020-08-10T16:54:36Z | - |
| dc.date.available | 2020-08-10T16:54:36Z | - |
| dc.date.created | 2020-08-10T18:54:23.383+02:00 | - |
| dc.date.issued | 2020-08-10T18:54:23.383+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194653 | - |
| dc.description | Polyoxometalate submission. | - |
| dc.publisher | Trinity College Dublin | - |
| dc.publisher | Irish Centre for High-End Computing | - |
| dc.relation | Original title: Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction DOI: 10.1016/j.jcat.2020.11.031 Journal: J. Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-80 | - |
| dc.relation.uri | http://dx.doi.org/10.1016/j.jcat.2020.11.031 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Water splitting | - |
| dc.subject | Homogeneous catalysis | - |
| dc.subject | Density functional calculations | - |
| dc.subject | Heterogeneous catalysis | - |
| dc.title | Ru_N-AlCo3-Eoh-b3lyp-ls-pcmbb-freq | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-08-10T16:54:35Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | en |
| cml.multiplicity | 11 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -14 | en |
| cml.energy.value | -7508.90080082 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H3Al2Co3O70RuW18 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction - DOI: 10.19061/iochem-bd-6-80 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194653
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