Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Lang, Zhongling | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-11-12T13:15:54Z | - |
| dc.date.available | 2019-11-12T13:15:54Z | - |
| dc.date.created | 2019-11-12T14:15:51.401+01:00 | - |
| dc.date.issued | 2019-11-12T14:15:51.401+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/194125 | - |
| dc.description | IRC for TS-4e/4H | - |
| 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 | IRC_TS-4e_4H-forward | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-11-12T13:15:54Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevD.01 | en |
| cml.basisset | 6-31G(D) 6-31G(D,P) LANL2DZ | en |
| cml.spintype | Restricted | en |
| cml.shelltype | open | en |
| cml.energy.value | -2337.84706623 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H10O24PtW6 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | PtW6-HER - DOI: 10.19061/iochem-bd-6-27 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/194125
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