Code snippets
Referenced by:
Manuscript title: Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts
Journal: ChemCatChem
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Craig, Michael | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2020-05-05T14:52:30Z | - |
| dc.date.available | 2020-05-05T14:52:30Z | - |
| dc.date.created | 2020-05-05T16:52:27.862+02:00 | - |
| dc.date.issued | 2020-05-05T16:52:27.862+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194458 | - |
| dc.description | active/inactvie catalysts submission | - |
| dc.publisher | School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin | - |
| dc.relation | Original title: Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts DOI: 10.1002/cctc.202000771 Journal: ChemCatChem | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-38 | - |
| dc.relation.uri | http://dx.doi.org/10.1002/cctc.202000771 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /1Fe_E_Cl/E_h2o_h2o_ii 1Fe_H2o-HS-_E-Cl | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-05-05T14:52:30Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UTPSSh | en |
| cml.basisset | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | en |
| cml.multiplicity | 5 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 2 | en |
| cml.energy.value | -1502.70945499 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C14H27ClFeN4O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Discerning Activity and Inactivity in Earth‐Abundant Molecular Oxygen Evolution Catalysts - DOI: 10.19061/iochem-bd-6-38 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194458
Item files in Browse 
HTML5 resume (see conditions inside)