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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pulgar Rubio, Antonio | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2025-03-28T21:53:23Z | - |
| dc.date.available | 2025-03-28T21:53:23Z | - |
| dc.date.created | 2025-03-28T22:53:21.992259+01:00 | - |
| dc.date.issued | 2025-03-28T22:53:21.992259+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/438775 | - |
| dc.description | ORCA wb97x-d3 def2-TZVPP single point calculation of azaconazole CONF16 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_CONF16_octanol | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-03-28T21:53:23Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.2.1 | en |
| cml.program.other | RELEASE | en |
| cml.method | DFT | en |
| cml.basisset | def2-TZVPP | en |
| cml.basisset | def2/J | en |
| cml.basisset | cpcm | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | 0 | en |
| cml.energy.value | -1699.08450307 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C12H11Cl2N3O2 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | G_fungicides | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/438775
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