S7O NBO7 Wiberg G = (iso-axial isomer) Def2-QZVPP
DOI: 10.14469/hpc/15233 Metadata
Created: 2025-05-18 16:54
Last modified: 2025-05-18 17:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| S7O-iso-axial.gjf | 652 | chemical/x-gaussian-input | Gaussian input file |
| S7O-iso-axial.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | 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 | -2862.600932 |
| inchi | InChI=1S/OS7/c1-8-6-4-2-3-5-7-8 |
| inchikey | YCMZXLLETLKAKE-UHFFFAOYSA-N |