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DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pulgar Rubio, Antonio | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2024-01-18T14:26:14Z | - |
dc.date.available | 2024-01-18T14:26:14Z | - |
dc.date.created | 2024-01-18T15:26:12.626+01:00 | - |
dc.date.issued | 2024-01-18T15:26:12.626+01:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/316336 | - |
dc.description | ORCA wb97x-d3 def2-TZVPP single point calculation of thiacloprid CONF1 in octanol | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | thiacloprid_CONF1_octanol | - |
dc.type | dataset | - |
dc.date.updated | 2024-01-18T14:26:14Z | - |
cml.program.name | Orca | en |
cml.program.version | 5.0.3 | en |
cml.program.other | RELEASE | en |
cml.basisset | def2-TZVPP | en |
cml.multiplicity | 1 | en |
cml.spintype | Restricted | en |
cml.charge | 0 | en |
cml.energy.value | -1463.95840981 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C10H9ClN4S | 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: | G4_insecticides |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/316336