Ethyne, G = -77.324485 (ethyne + H2 = -78.502668)
DOI: 10.14469/hpc/15504 Metadata
Created: 2025-08-24 17:24
Last modified: 2025-08-25 07:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ethyne.gjf | 367 | chemical/x-gaussian-input | Gaussian input file |
| ethyne.log | 98KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 426KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 645 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -77.324485 |
| inchi | InChI=1S/C2H2/c1-2/h1-2H |
| inchikey | HSFWRNGVRCDJHI-UHFFFAOYSA-N |