Catalyst regeneration step, addition of acid, TS4, Def2-SVPP, G = -788.512187
DOI: 10.14469/hpc/11301 Metadata
Created: 2022-10-08 09:41
Last modified: 2022-11-02 16:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-29-4-6-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-29-4-6-2.log | 886KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -788.512187 |
| inchi | InChI=1S/C2H6BO2.2C2H4O2.HO/c1-4-3-5-2;2*1-2(3)4;/h1-2H3;2*1H3,(H,3,4);1H |
| inchikey | BUVNQTSYKQHFCA-UHFFFAOYSA-N |