ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dias da Silva, Gabriela | |
| dc.date.accessioned | 2025-08-26T14:29:09Z | - |
| dc.date.available | 2025-08-26T16:28:17.302958+02:00 | |
| dc.date.available | 2025-08-26T14:29:09Z | - |
| dc.date.created | 2025-08-26T16:28:17.302958+02:00 | |
| dc.date.issued | 2025-08-26T16:28:17.302958+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/101860 | - |
| dc.description.abstract | opt_OH | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /bases/aug_cc_pvtz_s_dispersao/OH opt_OH | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 3.0.3 | |
| cml.program.other | RELEASE | |
| cml.method | DFT | |
| cml.basisset | aug-cc-pvtz | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | -1 | |
| cml.energy.value | -75.83619550 | |
| cml.energy.units | Eh | |
| cml.formula.generic | HO | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | benchmark | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/101860
Item files in Browse 
HTML5 resume (see conditions inside)