NH2NBz+ Methoxide, Def2-TZVPP, G = -442.201010
DOI: 10.14469/hpc/12197 Metadata
Created: 2023-01-10 14:25
Last modified: 2025-03-02 16:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| NH2NBz+MeO.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| NH2NBz+MeO.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -442.201010 |
| inchi | InChI=1S/C7H9N.CH3O/c8-6-7-4-2-1-3-5-7;1-2/h1-5H,6,8H2;1H3 |
| inchikey | BLTMIJHZRZZCMF-UHFFFAOYSA-N |