tris(trifluoromethanesulfonyl)methanide- formic acid wB97XD/Def2-TZVPP G = -2886.159581 (-76.437361) ==> -2,962.596942
DOI: 10.14469/hpc/14283 Metadata
Created: 2024-05-22 10:44
Last modified: 2024-05-22 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bisriflimidelformic-acid-5-2-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bisriflimidelformic-acid-5-2-2-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 27MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 50MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14280 | Possible Formation of an Impossible Molecule? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2886.159581 |
| inchi | InChI=1S/C5HF9O8S3/c6-3(7,8)23(17,18)2(1(15)16,24(19,20)4(9,10)11)25(21,22)5(12,13)14/h(H,15,16) |
| inchikey | BHCGQBMCAZMGTP-UHFFFAOYSA-N |