Ethyne, water, G = -77.324489 (+ -155.930966 butadiene = -233.255455)
DOI: 10.14469/hpc/15526 Metadata
Created: 2025-08-26 08:43
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 |
|---|---|---|---|
| cycloaddtion-2-6.gjf | 367 | chemical/x-gaussian-input | Gaussian input file |
| cycloaddtion-2-6.log | 85KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 426KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 655 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -77.324489 |
| inchi | InChI=1S/C2H2/c1-2/h1-2H |
| inchikey | HSFWRNGVRCDJHI-UHFFFAOYSA-N |