THF-C6F6-wb97xd-augpvdz
DOI: 10.14469/hpc/8639 Metadata
Created: 2021-07-22 15:30
Last modified: 2021-10-27 14:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 962 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 181KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9861 | WB97xd/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -827.467982 |
| inchi | InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9 |
| inchikey | ZQBFAOFFOQMSGJ-UHFFFAOYSA-N |