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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Alcamí, Manuel | |
| dc.date.accessioned | 2025-07-09T00:54:32Z | - |
| dc.date.available | 2025-07-09T02:53:05.43883+02:00 | |
| dc.date.available | 2025-07-09T00:54:32Z | - |
| dc.date.created | 2025-07-09T02:53:05.43883+02:00 | |
| dc.date.issued | 2025-07-09T02:53:05.43883+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/465093 | - |
| dc.description.abstract | Gaussian set of calculations with B3LYP of naftifine CONF16 in water | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | naftifine_CONF16_water | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | EM64L-G16RevC.01 | |
| cml.method | RB3LYP | |
| cml.method | TD-FC | |
| cml.basisset | 6-311+G(D,P) 6-311+G(3DF,2P) | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 1 | |
| cml.energy.value | -868.4148566 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C21H22N | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | true | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 5 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | G_protonados | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/465093
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