Updated Sandmeyer: R-N=N(+)=O replacing diazonium + Cl(-) B3LYP+GD3+BJ/Def2-QZVPP G = -892.676577
DOI: 10.14469/hpc/15659 Metadata
Created: 2026-01-04 19:52
Last modified: 2026-01-06 16:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-5-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-5-2.log | 372KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -892.676577 |
| inchi | InChI=1S/C5H4N.Cl.N2O/c1-2-4-6-5-3-1;;1-2-3/h1-4H;; |
| inchikey | HKBONCVTLFBMEW-UHFFFAOYSA-N |