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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Charapale, Omkar | |
| dc.date.accessioned | 2026-03-06T13:47:26Z | - |
| dc.date.available | 2026-03-06T13:47:17.426106Z | |
| dc.date.available | 2026-03-06T13:47:26Z | - |
| dc.date.created | 2026-03-06T13:47:17.426106Z | |
| dc.date.issued | 2026-03-06T13:47:17.426106Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/490685 | - |
| dc.description.abstract | Cl3-c6h6 | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | University of Girona | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-640 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | /clnanographene/c6h6/sp/test/Cl3_c6h6 Cl3_c6h6 | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.02 | |
| cml.method | RMN15 | |
| cml.basisset | CBSB3** 6-311G(2DF,2P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | -1 | |
| cml.energy.value | -692.2190571 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C6H6Cl | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | anion_pi - DOI: 10.19061/iochem-bd-6-640 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/490685
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