OB cycle, o-H-Ph-B and benzoic acid, IO@wB97XD, G = -2041.078625
DOI: 10.14469/hpc/10678 Metadata
Created: 2022-07-15 12:02
Last modified: 2022-07-21 08:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 152MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10513 | Project Amide. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2041.078625 |
| inchi | InChI=1S/C26H21B2O6.C8H9NO.CH6N/c29-25(21-13-5-1-6-14-21)32-28(24-19-11-4-12-20-24,33-26(30)22-15-7-2-8-16-22)34-27(31)23-17-9-3-10-18-23;1-9-8(10)7-5-3-2-4-6-7;1-2/h1-20,31H;2-6H,1H3,(H,9,10);1-2H3 |
| inchikey | OOOCMJBEKKYTTE-UHFFFAOYSA-N |