Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Alegre Requena, Juan Vicente | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-03-19T20:27:04Z | - |
| dc.date.available | 2023-03-19T20:27:04Z | - |
| dc.date.created | 2023-03-19T21:27:02.307+01:00 | - |
| dc.date.issued | 2023-03-19T21:27:02.307+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/281004 | - |
| dc.description | Molecule 4 in S0 state (conformer 1 from AQME's CSEARCH-CREST protocol) | - |
| dc.publisher | Centro de Supercomputación de Galicia (CESGA) | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-227 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | aqme | - |
| dc.subject | automation | - |
| dc.subject | goodvibes | - |
| dc.subject | oxazolones | - |
| dc.title | S0-4_crest_conf_1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-03-19T20:27:04Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RwB97XD | en |
| cml.basisset | 6-31+G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -860.613307758 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C17H13NO2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Allylidene-5(4H)-oxazolones - DOI: 10.19061/iochem-bd-6-227 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/281004
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