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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Guo, Wentao | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-02-13T21:12:46Z | - |
| dc.date.available | 2023-05-16T22:12:23Z | - |
| dc.date.created | 2023-02-13T22:12:45.063+01:00 | - |
| dc.date.issued | 2023-02-13T22:12:45.063+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/275294 | - |
| dc.description | - | |
| dc.publisher | University of California, Davis | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | polycyclic | - |
| dc.subject | shapeshift | - |
| dc.subject | barbaralone | - |
| dc.subject | rearrangement | - |
| dc.title | /neutral_H 31 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-02-13T21:12:46Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RPBE1PBE | en |
| cml.basisset | DEF2SVP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -654.260631476 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C13H16O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Polycyclic_Skeletal_Diversity | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/275294
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