Removal of OMe from B(OMe)3 by acetic acid, G = -827.764488
DOI: 10.14469/hpc/11296 Metadata
Created: 2022-10-08 07:53
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 |
|---|---|---|---|
| checkpoint-29-4.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-29-4.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11297 | Uses of B(OMe)3 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -827.764488 |
| inchi | InChI=1S/C2H6BO2.2C2H4O2.CH3O/c1-4-3-5-2;2*1-2(3)4;1-2/h1-2H3;2*1H3,(H,3,4);1H3 |
| inchikey | HJVNXIOHEXQURY-UHFFFAOYSA-N |