Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pla Terrada, Paula | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-12-21T16:13:47Z | - |
| dc.date.available | 2022-09-22T07:01:52Z | - |
| dc.date.created | 2021-12-21T17:13:42.246+01:00 | - |
| dc.date.issued | 2021-12-21T17:13:42.246+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/205519 | - |
| dc.description | Gaussian set of calculations with B3LYP of azaconazole CONF6 in octanol | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-121 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | azaconazole_CONF6_octanol | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-12-21T16:13:47Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | EM64L-G16RevC.01 | en |
| cml.method | RB3LYP | en |
| cml.method | TD-FC | en |
| cml.basisset | 6-311+G(D,P) 6-311+G(3DF,2P) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -1699.3448682 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H11Cl2N3O2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 5 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | G1_triazoles - DOI: 10.19061/iochem-bd-6-121 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/205519
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