bis(trifluoromethanesulfonyl)azanide methanetriol, G = -2093.003358, DG = -11.8
DOI: 10.14469/hpc/14278 Metadata
Created: 2024-05-20 07:35
Last modified: 2024-05-22 06:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trihydroxymethyl-bistriflimide.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trihydroxymethyl-bistriflimide.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 17MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -2093.003358 |
| inchi | InChI=1S/C2F6NO4S2.CH3O3/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;2-1(3)4/h;2-4H |
| inchi | InChI=1S/C3H3F6NO7S2/c4-1(5,6)18(14,15)10(3(11,12)13)19(16,17)2(7,8)9/h11-13H |
| inchi | InChI=1S/C2F6NO4S2.CH3O3/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;2-1(3)4/h;2-4H |
| inchikey | LTGKVLLFZAVFPE-UHFFFAOYSA-N |
| inchikey | PKIQLAVJNPGRAH-UHFFFAOYSA-N |