HCCH + Butadiene trans TS C2 G = -233.178828 DG - 48.09
DOI: 10.14469/hpc/15529 Metadata
Created: 2025-08-26 09:48
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-2-6-4-2-3.gjf | 991 | chemical/x-gaussian-input | Gaussian input file |
| cycloaddtion-2-6-4-2-3.log | 160KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | 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 | -233.178828 |
| inchi | InChI=1S/C4H6.C2H2/c1-3-4-2;1-2/h3-4H,1-2H2;1-2H |
| inchikey | MZLCKIZMZQDRKA-UHFFFAOYSA-N |