Removal of OMe from B(OMe)3 by acetic acid, TS1, G = -827.764488, IRC
DOI: 10.14469/hpc/11307 Metadata
Created: 2022-10-08 12:37
Last modified: 2022-11-02 11:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-21.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-21.log | 8MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-21.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 |
|---|---|
| inchi | InChI=1S/C3H9BO3.2C2H4O2/c1-5-4(6-2)7-3;2*1-2(3)4/h1-3H3;2*1H3,(H,3,4) |
| inchikey | HSBJTVZPNQYDCE-UHFFFAOYSA-N |