Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lang, Zhongling | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-02-09T16:24:11Z | - |
dc.date.available | 2021-02-09T16:24:11Z | - |
dc.date.created | 2021-02-09T17:24:04.283+01:00 | - |
dc.date.issued | 2021-02-09T17:24:04.283+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195385 | - |
dc.description | H2PtV6-opt-5e-S4 | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-76 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | H2PtV6-opt-5e-S4 | - |
dc.type | dataset | - |
dc.date.updated | 2021-02-09T16:24:11Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevD.01 | en |
cml.method | UM06 | en |
cml.basisset | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | en |
cml.multiplicity | 4 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | -10 | en |
cml.energy.value | -2870.28494851 | en |
cml.energy.units | Eh | en |
cml.formula.generic | H2O28PtV9 | 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: | Pt-single-atom-POMs - DOI: 10.19061/iochem-bd-6-76 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/195385