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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Charapale, Omkar | |
| dc.date.accessioned | 2026-03-04T13:16:49Z | - |
| dc.date.available | 2026-03-04T13:16:46.295209Z | |
| dc.date.available | 2026-03-04T13:16:49Z | - |
| dc.date.created | 2026-03-04T13:16:46.295209Z | |
| dc.date.issued | 2026-03-04T13:16:46.295209Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/488888 | - |
| dc.description.abstract | wb97 | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /plan2/dft/wb97 wb97 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevA.03 | |
| cml.method | RwB97XD | |
| cml.basisset | CBSB3** 6-311G(D,P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -232.218814008 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C6H6 | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | new | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/488888
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