S7 GS in DCM IRC => G = -2787.152462
DOI: 10.14469/hpc/15925 Metadata
Created: 2026-05-06 15:01
Last modified: 2026-05-06 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| S7-gs.gjf | 581 | chemical/x-gaussian-input | Gaussian input file |
| S7-gs.log | 109KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15924 | Anomeric isomerism in cyclo-heptasulfur. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2787.152462 |
| inchi | InChI=1S/S7/c1-2-4-6-7-5-3-1 |
| inchikey | VVNDVBPCYWJYSK-UHFFFAOYSA-N |