Acetonitrile, C3v in acetonitrile G = -132.706481. Sum of individual separated components, -588.865732
DOI: 10.14469/hpc/10288 Metadata
Created: 2022-03-27 08:58
Last modified: 2022-04-26 08:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| acetonitrile.gjf | 561 | chemical/x-gaussian-input | Gaussian input file |
| acetonitrile.log | 106KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 708KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 920 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10261 | 4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -132.706481 |
| inchi | InChI=1S/C2H3N/c1-2-3/h1H3 |
| inchikey | WEVYAHXRMPXWCK-UHFFFAOYSA-N |