Product amide, ωB97XD/Def2-TZVPP, G = -671.150711, DG = -5.3
DOI: 10.14469/hpc/15028 Metadata
Created: 2025-03-07 07:05
Last modified: 2025-03-12 16:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Product-amide.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Product-amide.log | 919KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -671.150711 |
| inchi | InChI=1S/C14H13NO/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16) |
| inchikey | LKQUCICFTHBFAL-UHFFFAOYSA-N |