S7 Cs G = -2787.152555 (+⅛ S8 = G = -3,185.31795425 DG= +3.29; S8, G = -3185.323194 /8 = -398.16539925)
DOI: 10.14469/hpc/15223 Metadata
Created: 2025-05-16 13:09
Last modified: 2025-05-22 06:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| S7-4.gjf | 594 | chemical/x-gaussian-input | Gaussian input file |
| S7-4.log | 788KB | 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 |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15228 | Cyclo-Heptasulfur, S7 – a classic anomeric effect discovered during a pub lunch! |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2787.152555 |
| inchi | InChI=1S/S7/c1-2-4-6-7-5-3-1 |
| inchikey | VVNDVBPCYWJYSK-UHFFFAOYSA-N |