DCM + CC, CCSD/Def2-SVPD/SCRF=DCM. G = -1033.825497
DOI: 10.14469/hpc/7973 Metadata
Created: 2021-03-02 13:56
Last modified: 2021-03-06 07:46
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2-svpd-TS.fchk | 2MB | chemical/x-gaussian-checkpoint | Gaussian checkpoint file |
| CH2Cl2CC-svpd-TS.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| CH2Cl2CC-svpd-TS.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7972 | Reaction between Dichloromethane and CC. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C3H2Cl2/c1-2-6-3(4)5/h3H |
| inchi | InChI=1S/C2.CH2Cl2/c1-2;2-1-3/h;1H2 |
| inchikey | DHDZOUGAGMAORP-UHFFFAOYSA-N |
| inchikey | WRWPFXIKFZYHFW-UHFFFAOYSA-N |