N2O2 + butadiene TS first N-C bond formation, G = -415.702419
DOI: 10.14469/hpc/15525 Metadata
Created: 2025-08-26 08:28
Last modified: 2025-08-26 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-11-8-2.gjf | 974 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-11-8-2.log | 232KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -415.702419 |
| inchi | InChI=1S/C4H6N2O2/c1-2-3-4-6(8)5-7/h2-3H,1,4H2 |
| inchi | InChI=1S/C4H6.2NO/c1-3-4-2;2*1-2/h3-4H,1-2H2;; |
| inchi | InChI=1S/C4H6N2O2/c1-2-3-4-6(8)5-7/h2-3H,1,4H2 |
| inchikey | VNZLFXWLKVCQPS-UHFFFAOYSA-N |
| inchikey | NRZXZSWNJPYJLP-UHFFFAOYSA-N |