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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | McLachlan, Dawson | |
| dc.date.accessioned | 2026-01-30T15:29:13Z | - |
| dc.date.available | 2026-01-30T16:27:46.002551+01:00 | |
| dc.date.available | 2026-01-30T15:29:13Z | - |
| dc.date.created | 2026-01-30T16:27:46.002551+01:00 | |
| dc.date.issued | 2026-01-30T16:27:46.002551+01:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/485244 | - |
| dc.description.abstract | CCSD(T) | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-617 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /CCSD(T)/TRA TRA_Conformer15_CCSD(T) | |
| dc.type | dataset | |
| cml.program.name | Orca | |
| cml.program.version | 6.0.1 | |
| cml.program.other | RELEASE | |
| cml.method | DLPNO-CCSD(T) | |
| cml.basisset | def2-TZVPP | |
| cml.basisset | def2-TZVPP/C | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.charge | 1 | |
| cml.energy.value | -825.30016443671138 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C16H26NO2 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | Separating_O-desmethylvenlafaxine_and_Tramadol_Enantiomers_using - DOI: 10.19061/iochem-bd-6-617 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/485244
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