Cyclohexane, TS of D2 symmetry for conversion of chair to twist boat
DOI: 10.14469/hpc/12567 Metadata
Created: 2023-05-21 11:33
Last modified: 2023-05-21 15:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 329KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -235.738642 |
| inchi | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 |
| inchikey | XDTMQSROBMDMFD-UHFFFAOYSA-N |