CH3-CC-I CCSD(T)/Def2-TZVPPD/SCRF=DCM Product iodoacetylene E = -412.98136 G = -412.963264 ΔG = -79.1
DOI: 10.14469/hpc/7245 Metadata
Created: 2020-06-13 06:42
Last modified: 2020-06-16 12:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| log_10066991.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint_10066991.fchk | 2MB | chemical/x-gaussian-checkpoint | Gaussian checkpoint file |
| cml_10066991.xml | 994 | application/xml | CML file |
| MeCCI-2.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7185 | A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -412.963264 |
| inchi | InChI=1S/C3H3I/c1-2-3-4/h1H3 |
| inchikey | JHUPGXNKUPOSIE-UHFFFAOYSA-N |