N2O2 + butadiene TS 2nd C-N bond formation, G = -415.696877 + water solvent => -415.707759, DG = 12.1
DOI: 10.14469/hpc/15528 Metadata
Created: 2025-08-26 09:01
Last modified: 2025-08-26 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cycloaddtion-4-3.gjf | 999 | chemical/x-gaussian-input | Gaussian input file |
| cycloaddtion-4-3.log | 419KB | 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 | -415.707759 |
| inchi | InChI=1S/C4H6N2O2/c1-2-3-4-6(8)5-7/h2-3H,1,4H2 |
| inchikey | NRZXZSWNJPYJLP-UHFFFAOYSA-N |