Nitrosobenzene, monomer, G = -361.484552 * 2 = -722.969104 qh-G (1M) = -361.481547 = -722.963094
DOI: 10.14469/hpc/15267 Metadata
Created: 2025-06-08 07:37
Last modified: 2025-06-11 11:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Nitrosobenzene-monomer.gjf | 957 | chemical/x-gaussian-input | Gaussian input file |
| Nitrosobenzene-monomer.log | 264KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15278 | The mechanism of nitrosobenzene dimerisation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -361.484552 |
| inchi | InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H |
| inchikey | NLRKCXQQSUWLCH-UHFFFAOYSA-N |