Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lang, Zhongling | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-10-29T07:29:56Z | - |
| dc.date.available | 2019-10-29T07:29:56Z | - |
| dc.date.created | 2019-10-29T08:29:53.803+01:00 | - |
| dc.date.issued | 2019-10-29T08:29:53.803+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194103 | - |
| dc.description | opt+freq | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | H5PtW6O24 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-10-29T07:29:55Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.method | RM06 | en |
| cml.basisset | 6-31G(D) 6-31G(D,P) LANL2DZ GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | -3 | en |
| cml.energy.value | -2335.03881009 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H5O24PtW6 | 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: | PtW6-HER-data - DOI: 10.19061/iochem-bd-6-26 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194103
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