ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Alcamí, Manuel | |
| dc.date.accessioned | 2025-07-09T01:20:27Z | - |
| dc.date.available | 2025-07-09T03:20:12.289437+02:00 | |
| dc.date.available | 2025-07-09T01:20:27Z | - |
| dc.date.created | 2025-07-09T03:20:12.289437+02:00 | |
| dc.date.issued | 2025-07-09T03:20:12.289437+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/466061 | - |
| dc.description.abstract | Gaussian set of calculations with B3LYP of azaconazole CONF18 in octanol | |
| 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 | azaconazole_CONF18_octanol | |
| 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 | -1699.7867206 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C12H12Cl2N3O2 | |
| 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/100/466061
Item files in Browse 
HTML5 resume (see conditions inside)