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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño Maqueda, Manuel Angel | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-08-08T13:14:04Z | - |
| dc.date.available | 2022-11-12T11:07:18Z | - |
| dc.date.created | 2022-08-08T15:14:01.223+02:00 | - |
| dc.date.issued | 2022-08-08T15:14:01.223+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/216860 | - |
| dc.description | TS C-H bond activation, conformer DS, NOBIN ligand | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-155 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | nob-TS-DS | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-08-08T13:14:03Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM06 | en |
| cml.basisset | LANL2DZ 6-31+G(D,P) 6-31G(D,P) GEN | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2719.53572058 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C38H30CsF3N2O4PdS | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Pd_chiral_C-H - DOI: 10.19061/iochem-bd-6-155 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/216860
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