bis(trifluoromethanesulfonyl)azanide methanetriol, G = -2093.003358, DG = -11.8 ==> loss of CO2 G = -1904.415151 => -2,093.02948 DG = -16.39
DOI: 10.14469/hpc/14306 Metadata
Created: 2024-06-01 11:45
Last modified: 2024-06-01 12:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trihydroxymethyl-bistriflimide--co2-loss.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trihydroxymethyl-bistriflimide--co2-loss.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | 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 | -1904.415151 |
| inchi | InChI=1S/C2HF6NO4S2.H2O/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h10H;1H2 |
| inchi | InChI=1S/C2H3F6NO5S2/c3-1(4,5)15(10,11)9-16(12,14-17-13)2(6,7)8/h13H2 |
| inchi | InChI=1S/C2HF6NO4S2.H2O/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h10H;1H2 |
| inchikey | QIZCKVZBGSYADU-UHFFFAOYSA-N |
| inchikey | WDXQXJWLEAILKA-UHFFFAOYSA-N |