Aniline, diisopropylether, G = -287.661945
DOI: 10.14469/hpc/13738 Metadata
Created: 2024-02-05 18:35
Last modified: 2024-02-14 12:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Sheppard3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Sheppard3.log | 171KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12218 | Borate-Catalysed Direct Amidation Reactions of Coordinating Substrates – Mechanistic Insights and New Catalyst Development |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -287.661945 |
| inchi | InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 |
| inchikey | PAYRUJLWNCNPSJ-UHFFFAOYSA-N |