Thiophene in thiophene G = -552.930385
DOI: 10.14469/hpc/10312 Metadata
Created: 2022-03-29 13:20
Last modified: 2022-03-29 15:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| thiophene.gjf | 723 | chemical/x-gaussian-input | Gaussian input file |
| thiophene.log | 216KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -552.930385 |
| inchi | InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H |
| inchikey | YTPLMLYBLZKORZ-UHFFFAOYSA-N |