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DC Field | Value | Language |
---|---|---|
dc.contributor.author | von Wolff, Niklas | - |
dc.coverage.spatial | ES Barcelona Barcelona | - |
dc.date.accessioned | 2021-11-17T09:55:12Z | - |
dc.date.available | 2023-05-01T13:51:34Z | - |
dc.date.created | 2021-11-17T10:55:10.45+01:00 | - |
dc.date.issued | 2021-11-17T10:55:10.45+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/200285 | - |
dc.description | Ester 68 | - |
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 | E068 | - |
dc.type | dataset | - |
dc.date.updated | 2021-11-17T09:55:12Z | - |
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 | -422.25839940 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C5H10O3 | 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/100/200285