PhB(OH)2-NH2NBz+ Methoxide, Def2-TZVPP, G = -1310.248501
DOI: 10.14469/hpc/12198 Metadata
Created: 2023-01-11 12:40
Last modified: 2025-03-02 16:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhB(OH)2-NH2NBz+MeO-5.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| PhB(OH)2-NH2NBz+MeO-5.log | 319KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 32MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1310.248501 |
| inchi | InChI=1S/C13H14BClNO2.CH4O/c15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11;1-2/h1-9,16-18H,10H2;2H,1H3 |
| inchikey | DLNZVUKDIWBEEI-UHFFFAOYSA-N |