CH3-I-CC CCSD(T)/Def2-TZVPPD/SCRF=DCM E -412.8495128 (reactant) TS migration from reactant E = 412.7893362 (13.7 below CC + IMe) G = -412.777622
DOI: 10.14469/hpc/7246 Metadata
Created: 2020-06-13 06:44
Last modified: 2020-06-16 12:14
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| log_10066992.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint_10066992.fchk | 2MB | chemical/x-gaussian-checkpoint | Gaussian checkpoint file |
| cml_10066992.xml | 993 | application/xml | CML file |
| miga.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 | -412.777622 |
| inchi | InChI=1S/C2I.CH3/c1-2-3;/h;1H3 |
| inchikey | HDSHUFULUIEYLF-UHFFFAOYSA-N |