N2O2 + butadiene TS 2nd C-N bond formation, G = -415.696877 + water solvent => -415.707759, DG = 12.1 IRC Forward
DOI: 10.14469/hpc/15536 Metadata
Created: 2025-08-26 16:02
Last modified: 2025-08-26 19:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-12-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-12-2.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-12.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/C4H8N2O2/c7-5-3-1-2-4-6(5)8/h1-2,5-6H,3-4H2 |
| inchi | InChI=1S/C4H6N2O2/c1-2-3-4-6(8)5-7/h2-3H,1,4H2 |
| inchi | InChI=1S/C4H6N2O2/c7-5-3-1-2-4-6(5)8/h1-2H,3-4H2 |
| inchikey | FGFOXIKJRLVUBY-UHFFFAOYSA-N |
| inchikey | NRZXZSWNJPYJLP-UHFFFAOYSA-N |
| inchikey | GJJVDHMUJXWRED-UHFFFAOYSA-N |