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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dias da Silva, Gabriela | |
| dc.date.accessioned | 2026-04-21T13:05:36Z | - |
| dc.date.available | 2026-04-21T15:05:21.872088+02:00 | |
| dc.date.available | 2026-04-21T13:05:36Z | - |
| dc.date.created | 2026-04-21T15:05:21.872088+02:00 | |
| dc.date.issued | 2026-04-21T15:05:21.872088+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/116299 | - |
| dc.description.abstract | test | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | h2o_test | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 3.0.3 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | 6-311+g(d) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 0 | |
| cml.energy.value | -76.40659938 | |
| cml.energy.units | Eh | |
| cml.formula.generic | H2O | |
| cml.calculationtype | Geometry optimization | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | GDS05-v2 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/116299
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