Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lang, Zhongling | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-02-09T16:24:45Z | - |
| dc.date.available | 2021-02-09T16:24:45Z | - |
| dc.date.created | 2021-02-09T17:24:43.164+01:00 | - |
| dc.date.issued | 2021-02-09T17:24:43.164+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/195393 | - |
| dc.description | SiW11Pt-HER-TS-S3 | - |
| 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 | SiW11Pt-HER-TS-S3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-02-09T16:24:45Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | UM06 | en |
| cml.basisset | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | -3 | en |
| cml.energy.value | -4168.89130292 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H7O40PtSiW11 | en |
| cml.calculationtype | Geometry optimization TS | 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/100/195393
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