Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pulgar Rubio, Antonio | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-11-16T09:51:24Z | - |
| dc.date.available | 2022-11-21T12:05:27Z | - |
| dc.date.created | 2022-11-16T10:51:21.551+01:00 | - |
| dc.date.issued | 2022-11-16T10:51:21.551+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/250963 | - |
| dc.description | Gaussian set of calculations with B3LYP of fluxapyroxad CONF27 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 | fluxapyroxad_CONF27_octanol | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-11-16T09:51:24Z | - |
| 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 | -1432.3761549 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C18H12F5N3O | 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: | C2_Fungicide - DOI: 10.19061/iochem-bd-6-168 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/250963
Item files in Browse 
HTML5 resume (see conditions inside)