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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ortuño, Manuel | - |
| dc.date.accessioned | 2019-03-25T13:48:33Z | - |
| dc.date.available | 2019-04-04T10:18:03Z | - |
| dc.date.created | 2019-03-25T14:48:24.182+01:00 | - |
| dc.date.issued | 2019-03-25T14:48:24.182+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/19240 | - |
| dc.description | Optimized geometry of Trux-FPy | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-113 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | Trux-Fpy | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-03-25T13:48:33Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | EM64L-G09RevD.01 | en |
| cml.method | RPBEPBE | en |
| cml.basisset | 6-31G** | en |
| cml.basisset | 6-31+G* | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -2311.9038407 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C48H36F3N3 | en |
| cml.calculationtype | Single point Structure | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Truxene-FPy - DOI: 10.19061/iochem-bd-1-113 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/19240
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