triflyl formic acid wB97XD/Def2-TZVPP, G = -1150.736714 ( -76.437361) => -1,227.174075
DOI: 10.14469/hpc/14272 Metadata
Created: 2024-05-19 08:57
Last modified: 2024-05-20 12:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| triflylformic-acid.gjf | 830 | chemical/x-gaussian-input | Gaussian input file |
| triflylformic-acid.log | 447KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14280 | Possible Formation of an Impossible Molecule? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1150.736714 |
| inchi | InChI=1S/C2HF3O5S/c3-2(4,5)11(8,9)10-1(6)7/h(H,6,7) |
| inchikey | MMNYLVQQZFXFBS-UHFFFAOYSA-N |