Removal of H2O, catalyst regeneration step, Def2-TZVPP, G = -789.488437
DOI: 10.14469/hpc/11305 Metadata
Created: 2022-10-08 12:13
Last modified: 2022-10-11 14:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-20.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-20.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-20.fchk | 17MB | 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 | -789.488437 |
| inchi | InChI=1S/C2H7BO3.C2H5O2.C2H3O2/c1-5-3(4)6-2;2*1-2(3)4/h4H,1-2H3;3-4H,1H3;1H3 |
| inchikey | ZEGIVQHXMVHALM-UHFFFAOYSA-N |