0.14469/hpc/10527 => acid on its own (not dimer), wB97XD, G = -420.771695
DOI: 10.14469/hpc/11433 Metadata
Created: 2022-10-13 17:54
Last modified: 2022-10-13 19:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-3-8-3-2-4-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-3-8-3-2-4-5.log | 232KB | 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/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -420.771695 |
| inchi | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| inchikey | WPYMKLBDIGXBTP-UHFFFAOYSA-N |