BOB cycle, B-Ph and acetic acid, TS4 @ wB97XD, G =-1465.958400 (-1465.981773), ΔG = 14.7 kcal/mol
DOI: 10.14469/hpc/10499 Metadata
Created: 2022-05-15 20:10
Last modified: 2022-05-18 09:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-5-3-7-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-5-3-7-2.log | 631KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 78MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10436 | Kinetic Isotope effects for catalytic amidation using boronate catalysts. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/4568 | Calculation @ B3LYP+GD3BJ |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1465.958400 |
| 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 |