Aniline ortho G = -287.859731 DG = 4.29
DOI: 10.14469/hpc/15299 Metadata
Created: 2025-06-24 12:21
Last modified: 2025-06-24 15:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| aniline-oH.gjf | 991 | chemical/x-gaussian-input | Gaussian input file |
| aniline-oH.log | 388KB | 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 | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -287.859731 |
| inchi | InChI=1S/C6H8N/c7-6-4-2-1-3-5-6/h1-4H,5,7H2 |
| inchikey | FZJSPNZBEOMFCA-UHFFFAOYSA-N |