S9, NBO
DOI: 10.14469/hpc/15240 Metadata
Created: 2025-05-21 17:37
Last modified: 2025-05-28 08:30
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| S9.gjf | 509 | chemical/x-gaussian-input | Gaussian input file |
| S9.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | 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 | -3583.481197 |
| inchi | InChI=1S/S9/c1-2-4-6-8-9-7-5-3-1 |
| inchikey | RCMRPQWHFXAUJJ-UHFFFAOYSA-N |