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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Løyland, Sverre | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-05-31T15:32:58Z | - |
| dc.date.available | 2024-11-24T14:01:30Z | - |
| dc.date.created | 2024-05-31T17:32:55.922224+02:00 | - |
| dc.date.issued | 2024-05-31T17:32:55.922224+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/321177 | - |
| dc.description | C6H6OH-Ox_o-H+-anti-H2O | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | C6H6OH-Ox_o-H+-anti-H2O | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-31T15:32:58Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | UB3LYP | en |
| cml.basisset | AUG-CC-PVTZ | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 1 | en |
| cml.energy.value | -384.312524010 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H9O2 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | H3O2+_C6H6 - DOI: 10.19061/iochem-bd-6-366 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/321177
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