Se7, no symmetry NBO
DOI: 10.14469/hpc/15245 Metadata
Created: 2025-05-23 09:00
Last modified: 2025-05-26 08:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Se7-2-6.gjf | 590 | chemical/x-gaussian-input | Gaussian input file |
| Se7-2-6.log | 332KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | 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 | -16811.427273 |
| inchi | InChI=1S/Se7/c1-2-4-6-7-5-3-1 |
| inchikey | ZMBTVUKUCVFDOA-UHFFFAOYSA-N |