ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pla Terrada, Paula | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2021-12-21T20:03:36Z | - |
| dc.date.available | 2022-09-22T06:56:22Z | - |
| dc.date.created | 2021-12-21T21:03:34.058+01:00 | - |
| dc.date.issued | 2021-12-21T21:03:34.058+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/208688 | - |
| dc.description | ORCA wb97x-d3 def2-TZVPP single point calculation of imibenconazole_trans CONF112 in gas | - |
| dc.publisher | Barcelona Supercomputing Center | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-121 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2021 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | imibenconazole_trans_CONF112_gas | - |
| dc.type | dataset | - |
| dc.date.updated | 2021-12-21T20:03:36Z | - |
| cml.program.name | Orca | en |
| cml.program.version | 4.2.1 | 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 | -2653.51031807 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C17H13Cl3N4S | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | G1_triazoles - DOI: 10.19061/iochem-bd-6-121 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/208688
Item files in Browse 
HTML5 resume (see conditions inside)