N2O2 + butadiene 1st C-N bond formation, TS G = -415.708780, DG = 11.50 kcal/mol
DOI: 10.14469/hpc/15539 Metadata
Created: 2025-08-26 19:20
Last modified: 2025-08-26 20:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS2R-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| TS2R-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-12.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | 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 | -415.708780 |
| inchi | InChI=1S/C4H6.N2O2/c1-3-4-2;3-1-2-4/h3-4H,1-2H2; |
| inchikey | IDEQGJKRPUXKBP-UHFFFAOYSA-N |