Referenced by:
Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
Journal: Nat. Commun.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Craig, Michael | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2019-05-03T19:23:44Z | - |
dc.date.available | 2021-03-02T14:46:31Z | - |
dc.date.created | 2019-05-03T21:23:41.45+02:00 | - |
dc.date.issued | 2019-05-03T21:23:41.45+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193526 | - |
dc.description | Frequency calculation for OOH intermediate | - |
dc.publisher | Trinity College Dublin | - |
dc.relation | Original title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential DOI: 10.1038/s41467-019-12994-w Journal: Nat. Commun. | * |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-15 | - |
dc.relation.uri | http://dx.doi.org/10.1038/s41467-019-12994-w | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | Mn-11-OOH-freq | - |
dc.type | dataset | - |
dc.date.updated | 2019-05-03T19:23:44Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | ES64L-G09RevE.01 | en |
cml.method | UTPSSh | en |
cml.basisset | lanl2dz | en |
cml.basisset | 6-31g(d) | en |
cml.basisset | 6-31g(d,p) | en |
cml.basisset | 6-31+g(d) | en |
cml.multiplicity | 4 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 2 | en |
cml.energy.value | -1377.94981506 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C20H21MnN5O3 | 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: | Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential - DOI: 10.19061/iochem-bd-6-15 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193526