Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Kiriakidi, Sofia | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-01-09T13:51:17Z | - |
| dc.date.available | 2024-01-09T13:51:17Z | - |
| dc.date.created | 2024-01-09T14:51:14.882+01:00 | - |
| dc.date.issued | 2024-01-09T14:51:14.882+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/315370 | - |
| dc.description | complex open | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-329 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | 6 | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-01-09T13:51:17Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.basisset | GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 1 | en |
| cml.energy.value | -3401.0703971 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C43H47F6AuN2O2PS | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | DFT Data for New Fluorinated Biphenyl Phosphine Ligands for Accelerated [Au(I)]-Catalysis - DOI: 10.19061/iochem-bd-6-329 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/315370
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