Removal of OMe from B(OMe)3 by acetic acid, TS1, Def2-TZVPP, G = -828.779670
DOI: 10.14469/hpc/11352 Metadata
Created: 2022-10-09 21:32
Last modified: 2022-11-02 11:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-29-4-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-29-4-6.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | 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 | -828.779670 |
| inchi | InChI=1S/C2H6BO2.C2H5O2.C2H3O2.CH3O/c1-4-3-5-2;2*1-2(3)4;1-2/h1-2H3;3-4H,1H3;1H3;1H3 |
| inchikey | DUAPUVVJYILJDB-UHFFFAOYSA-N |