Diazonium methanetriol cation, G = -374.868121, DG = 41.4
DOI: 10.14469/hpc/14277 Metadata
Created: 2024-05-19 17:21
Last modified: 2024-05-21 07:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Diazoniummethanetriol.gjf | 653 | chemical/x-gaussian-input | Gaussian input file |
| Diazoniummethanetriol.log | 361KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -374.868121 |
| inchi | InChI=1S/CH3O3.N2/c2-1(3)4;1-2/h2-4H; |
| inchi | InChI=1S/CH3N2O3/c2-3-1(4,5)6/h4-6H |
| inchi | InChI=1S/CH3O3.N2/c2-1(3)4;1-2/h2-4H; |
| inchikey | QEPUVLWHKXLVRE-UHFFFAOYSA-N |
| inchikey | SHBJXYGPRWODBC-UHFFFAOYSA-N |