Dichloromethane CCSD(T)/Def2-TZVPPD, C2v G = -958.688162
DOI: 10.14469/hpc/7906 Metadata
Created: 2021-02-23 09:05
Last modified: 2021-02-23 15:26
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 | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 757 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7616 | Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -958.688162 |
| inchi | InChI=1S/CH2Cl2/c2-1-3/h1H2 |
| inchikey | YMWUJEATGCHHMB-UHFFFAOYSA-N |