bis(trifluoromethanesulfonyl)azanide formic acid wB97XD/Def2-TZVPP, (-76.437361) ==> -2,092.98127
DOI: 10.14469/hpc/14279 Metadata
Created: 2024-05-20 07:35
Last modified: 2024-05-21 07:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bisriflimidelformic-acid-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bisriflimidelformic-acid-5.log | 820KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | 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 | -2016.543909 |
| inchi | InChI=1S/C3HF6NO6S2/c4-2(5,6)17(13,14)10(1(11)12)18(15,16)3(7,8)9/h(H,11,12) |
| inchikey | HTFNOCKVXKHWHJ-UHFFFAOYSA-N |