Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lang, Zhongling | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2020-08-18T05:40:40Z | - |
dc.date.available | 2020-08-18T05:40:40Z | - |
dc.date.created | 2020-08-18T07:40:38.892+02:00 | - |
dc.date.issued | 2020-08-18T07:40:38.892+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194782 | - |
dc.description | first hydrogenation | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-41 | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2020 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | SiW11Ni-HNO | - |
dc.type | dataset | - |
dc.date.updated | 2020-08-18T05:40:40Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevD.01 | en |
cml.method | UPBE1PBE | en |
cml.basisset | 6-31G(D,P) LANL2DZ GEN | en |
cml.multiplicity | 3 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | -6 | en |
cml.energy.value | -4269.11017373 | en |
cml.energy.units | Eh | en |
cml.formula.generic | HNNiO40SiW11 | 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: | NOER - DOI: 10.19061/iochem-bd-6-41 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194782