Cyclopropyl solvolysis coupled to WH
DOI: 10.14469/hpc/11083 Metadata
Created: 2022-08-28 09:22
Last modified: 2022-08-31 15:08
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 | 548KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | 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 | -311.214833 |
| inchi | InChI=1S/C6H11.H2O/c1-4-5(2)6(4)3;/h4-5H,1-3H3;1H2/t4-,5+; |
| inchikey | UYOVULUGLAFPBW-JEVYUYNZSA-N |