ioChem-BD Browse module - Item page
Item metadata and files
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Pulgar Rubio, Antonio | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2022-09-27T14:24:41Z | - |
dc.date.available | 2022-11-18T09:25:16Z | - |
dc.date.created | 2022-09-27T16:24:39.129+02:00 | - |
dc.date.issued | 2022-09-27T16:24:39.129+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/233728 | - |
dc.description | Gaussian set of calculations with B3LYP of kresoxim_methyl CONF6 in octanol | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2022 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.title | kresoxim_methyl_CONF6_octanol | - |
dc.type | dataset | - |
dc.date.updated | 2022-09-27T14:24:41Z | - |
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 | -1053.3626915 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C18H19NO4 | 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: | C3_Fungicide |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/233728