Removal of H2O, catalyst regeneration step, Def2-SVPP, TS4, G = -788.512187, IRC
DOI: 10.14469/hpc/11306 Metadata
Created: 2022-10-08 12:23
Last modified: 2022-11-02 16:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-22.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-22.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-22.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 |
|---|---|
| inchi | InChI=1S/C4H9BO4.C2H4O2.H2O/c1-4(6)9-5(7-2)8-3;1-2(3)4;/h1-3H3;1H3,(H,3,4);1H2 |
| inchikey | BGGWNPHWHHXNQZ-UHFFFAOYSA-N |