1,2-difluoroethyne-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/8973 Metadata
Created: 2021-09-09 09:09
Last modified: 2021-10-27 15:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 1,2-difluoroethyne.gjf | 451 | chemical/x-gaussian-input | Gaussian input file |
| 1,2-difluoroethyne.log | 94KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 651KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 663 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -275.791461 |
| inchi | InChI=1S/C2F2/c3-1-2-4 |
| inchikey | BWTZYYGAOGUPFQ-UHFFFAOYSA-N |