Protonated benzoisonitrile- p, DCM G = -324.765098 (solv 48.64) DG = -2.86 NBO7
DOI: 10.14469/hpc/15421 Metadata
Created: 2025-07-19 19:35
Last modified: 2025-07-21 14:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzoisonitrile-p-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzoisonitrile-p-2.log | 420KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C7H6N/c1-8-7-5-3-2-4-6-7/h3-6H,2H2 |
| inchikey | SPEHAIAEFOJKPM-UHFFFAOYSA-N |