Removal of H2O, catalyst regeneration step, TS5, + MeNH2 to displace water and regenerate start point G = -884.246745
DOI: 10.14469/hpc/11312 Metadata
Created: 2022-10-08 17:10
Last modified: 2022-11-02 16:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-22-4-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-22-4-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-22.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 | -884.246745 |
| inchi | InChI=1S/C4H9BO4.C2H4O2.CH5N.H2O/c1-4(6)9-5(7-2)8-3;1-2(3)4;1-2;/h1-3H3;1H3,(H,3,4);2H2,1H3;1H2 |
| inchikey | UMWDMIRRGNIIJB-UHFFFAOYSA-N |