1,3-dicyanobenzene, protonated m
DOI: 10.14469/hpc/15423 Metadata
Created: 2025-07-28 10:31
Last modified: 2025-07-30 08:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzoisonitrile-m-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| benzoisonitrile-m-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -417.024984 |
| inchi | InChI=1S/C8H5N2/c9-5-7-2-1-3-8(4-7)6-10/h2-4H,1H2 |
| inchikey | IDAUVYBQKGNPKH-UHFFFAOYSA-N |