Sulfolane, G = -705.690341
DOI: 10.14469/hpc/10338 Metadata
Created: 2022-04-06 19:58
Last modified: 2022-04-07 06:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| sulfolane.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| sulfolane.log | 344KB | chemical/x-gaussian-log | Gaussian log file |
| sulfolane.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10261 | 4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -705.679537 |
| inchi | InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2 |
| inchikey | HXJUTPCZVOIRIF-UHFFFAOYSA-N |