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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 | 2019-05-03T19:20:09Z | - |
| dc.date.available | 2021-03-02T14:46:58Z | - |
| dc.date.created | 2019-05-03T21:20:05.411+02:00 | - |
| dc.date.issued | 2019-05-03T21:20:05.411+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193482 | - |
| dc.description | Calculation for intermediate using the bp86 functional | - |
| 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 | bp86-Mn-12-doublewaterminuselectron | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-05-03T19:20:09Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UBP86 | 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 | 7 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 4 | en |
| cml.energy.value | -1995.96936275 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C30H26Mn2N6O4 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | 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/100/193482
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