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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Apaloo-Messan, Edmond | |
| dc.date.accessioned | 2026-10-13T20:04:45Z | - |
| dc.date.available | 2026-10-13T22:04:25.261191+02:00 | |
| dc.date.available | 2026-10-13T20:04:45Z | - |
| dc.date.created | 2026-10-13T22:04:25.261191+02:00 | |
| dc.date.issued | 2026-10-13T22:04:25.261191+02:00 | |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/121406 | - |
| dc.description.abstract | optimization | |
| dc.description.sponsorship | Institute of Chemical Research of Catalonia | |
| dc.publisher | Institute of Chemical Research of Catalonia | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-440 | - |
| 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 | 3a1 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | AM64L-G16RevA.03 | |
| cml.method | b3lyp | |
| cml.basisset | 6-31G(D) LANL2DZ GENECP | |
| cml.multiplicity | 1 | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -6521.72315618 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C103H92BCuO11P4Pd | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Pd_Cu - DOI: 10.19061/iochem-bd-1-440 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/121406
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