DCM + CC (singlet), CCSD/Def2-TZVPPD TS Cs symmetry G = -1034.41125 ΔG = 10.7 kcal/mol
DOI: 10.14469/hpc/7971 Metadata
Created: 2021-03-02 13:20
Last modified: 2021-04-19 07:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7972 | Reaction between Dichloromethane and CC. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1034.411258 |
| inchi | InChI=1S/C2.CH2Cl2/c1-2;2-1-3/h;1H2 |
| inchikey | WRWPFXIKFZYHFW-UHFFFAOYSA-N |