ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pulgar Rubio, Antonio | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2022-09-27T14:16:29Z | - |
| dc.date.available | 2022-11-18T09:24:09Z | - |
| dc.date.created | 2022-09-27T16:16:27.973+02:00 | - |
| dc.date.issued | 2022-09-27T16:16:27.973+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/233608 | - |
| dc.description | Gaussian set of calculations with B3LYP of pyrametostrobin CONF14 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 | pyrametostrobin_CONF14_octanol | - |
| dc.type | dataset | - |
| dc.date.updated | 2022-09-27T14:16:29Z | - |
| 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 | -1279.6764474 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C21H23N3O4 | 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/100/233608
Item files in Browse 
HTML5 resume (see conditions inside)