BOB cycle, o-H-Ph-B and acetic acid, TS@B3LYP+GD3BJ G = -1466.565843
DOI: 10.14469/hpc/10558 Metadata
Created: 2022-05-31 07:33
Last modified: 2022-06-03 14:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-3.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-3.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 78MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 8KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10513 | Project Amide. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1466.565843 |
| inchi | InChI=1S/C17H21B2NO5.C2H4O2.CH5N/c1-14(20-3)23-18(16-10-6-4-7-11-16)25-19(22,24-15(2)21)17-12-8-5-9-13-17;1-2(3)4;1-2/h4-13,20,22H,1-3H3;1H3,(H,3,4);2H2,1H3 |
| inchikey | WQBFCFXBYWSIKT-UHFFFAOYSA-N |