butadiene water Def2-TZVPP, G = -155.930966 + N2O2 G =-259.796140 => -415.727106
DOI: 10.14469/hpc/15523 Metadata
Created: 2025-08-26 08:27
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-11-8-2-2.gjf | 718 | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-11-8-2-2.log | 272KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -155.930966 |
| inchi | InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 |
| inchikey | KAKZBPTYRLMSJV-UHFFFAOYSA-N |