TS3 for C-O break, rotamer6, Def2-SVPP, G = -807.882963, DG = 24.3 => + Water solvating the sp2-O TS, G = -884.227490
DOI: 10.14469/hpc/11382 Metadata
Created: 2022-10-11 20:50
Last modified: 2022-11-02 11:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-23-3-2-2-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-23-3-2-2-6.log | 902KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-23-3.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 | -884.227490 |
| inchi | InChI=1S/C3H8NO.C2H6BO3.C2H4O2.H2O/c1-3(5)4-2;1-5-3(4)6-2;1-2(3)4;/h4H2,1-2H3;1-2H3;1H3,(H,3,4);1H2 |
| inchikey | CHYDBMFXRXRUPR-UHFFFAOYSA-N |