BOB cycle, o-H-Ph-B and benzoic acid, GS@B3LYP+GDsBJ, with amine separate G -1429.248711 + -95.871542 = -1,525.120253 , (-1525.112929 original) DG = 4.6
DOI: 10.14469/hpc/11351 Metadata
Created: 2022-10-09 21:06
Last modified: 2022-10-11 14:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 10656.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| 10656.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 70MB | 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 | -1429.248711 |
| inchi | InChI=1S/C26H20B2O5/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)31-26(22-15-7-2-8-16-22)32-28(30-25,33-27)24-19-11-4-12-20-24/h1-20H |
| inchikey | PBMNGCNMARSHHW-UHFFFAOYSA-N |