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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | García-Padilla, Eduardo | |
| dc.date.accessioned | 2026-02-04T09:18:14Z | - |
| dc.date.available | 2026-07-07T13:47:25Z | - |
| dc.date.created | 2026-02-04T10:18:08.934774+01:00 | |
| dc.date.issued | 2026-02-04T10:18:08.934774+01:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/113892 | - |
| dc.description.abstract | HLTopt_p3 | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.description.sponsorship | Universität Regensburg | |
| 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 | HLTopt_p3 | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.1.x | |
| cml.program.other | STABLE | |
| cml.method | DFT | |
| cml.basisset | def2-tzvppd | |
| cml.basisset | def2/J | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -1023.92512475063143 | |
| cml.energy.units | Eh | |
| cml.formula.generic | P3 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | NMR_CoP8 - DOI: 10.19061/iochem-bd-1-411 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/113892
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