Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | von Wolff, Niklas | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-11-17T09:58:41Z | - |
| dc.date.available | 2023-05-01T13:51:29Z | - |
| dc.date.created | 2021-11-17T10:58:38.903+01:00 | - |
| dc.date.issued | 2021-11-17T10:58:38.903+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/200343 | - |
| dc.description | Ester 9 | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation | DOI: 10.1039/D3DD00029J | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-118 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D3DD00029J | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | E009 | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-11-17T09:58:41Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.2.1 | en |
| cml.program.other | RELEASE | en |
| cml.method | RKS | en |
| cml.basisset | def2-TZVPP | en |
| cml.basisset | def2-TZVPP/C | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -441.66285949 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H13NO2 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Predicting_Ruthenium_Catalysed_Hydrogenation_Machine_Learning - DOI: 10.19061/iochem-bd-6-118 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/200343
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