N2O2 + butadiene TS addition across N=O, G = -415.702419 + Water solvent => -415.708789 DG = 11.49 kcal/mol IRC Reverse
DOI: 10.14469/hpc/15540 Metadata
Created: 2025-08-26 19:21
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 |
|---|---|---|---|
| checkpoint-13-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-13-6.log | 7MB | 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 |
| 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 |
|---|---|
| inchi | InChI=1S/C4H6N2O2/c7-5-6-3-1-2-4-8-6/h1-2H,3-4H2 |
| inchi | InChI=1S/C4H6.N2O2/c1-3-4-2;3-1-2-4/h3-4H,1-2H2; |
| inchi | InChI=1S/C4H6N2O2/c7-5-6-3-1-2-4-8-6/h1-2H,3-4H2 |
| inchikey | JRIFTVNYAPUKTK-UHFFFAOYSA-N |
| inchikey | IDEQGJKRPUXKBP-UHFFFAOYSA-N |
| inchikey | JRIFTVNYAPUKTK-UHFFFAOYSA-N |