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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rellán, Marcos | - |
| dc.date.accessioned | 2019-06-04T08:16:54Z | - |
| dc.date.available | 2019-06-04T08:28:32Z | - |
| dc.date.created | 2019-06-04T10:16:53.329+02:00 | - |
| dc.date.issued | 2019-06-04T10:16:53.329+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/20345 | - |
| dc.description | H2 molecule in gas-phase | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | H2_molecule | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-06-04T08:16:54Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -6.77022674 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H2 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | ITN_workshop | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/20345
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