BOB cycle, o-H-Ph-B and o-Cl-benzoic acid, GS@wB97XD, extra acid and two amines removed, C2 symmetry, G = -2347.848392
DOI: 10.14469/hpc/11378 Metadata
Created: 2022-10-11 14:55
Last modified: 2022-10-11 15:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-3-8-3-7.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-3-8-3-7.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 76MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2347.848392 |
| inchi | InChI=1S/C26H18B2Cl2O5/c29-23-17-9-7-15-21(23)25-31-27(19-11-3-1-4-12-19)32-26(22-16-8-10-18-24(22)30)34-28(33-25,35-27)20-13-5-2-6-14-20/h1-18H |
| inchikey | HIHRUXSNORJZEC-UHFFFAOYSA-N |