C2 (triplet) + DCM, CCSD/Def2-tzvppd TS, G = -1034.416960
DOI: 10.14469/hpc/8097 Metadata
Created: 2021-04-17 07:06
Last modified: 2021-04-22 11:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| DCMCC-triplet-TS-tzvppd-freq.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| DCMCC-triplet-TS-tzvppd-freq.log | 2MB | chemical/x-gaussian-log | Gaussian output file |
| DCMCC-triplet-TS-tzvppd-freq.fchk | 5MB | chemical/x-gaussian-checkpoint | Gaussian checkpoint file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7972 | Reaction between Dichloromethane and CC. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2.CH2Cl2/c1-2;2-1-3/h;1H2 |
| inchi | InChI=1S/C3H2Cl2/c1-2-6-3(4)5/h3H |
| inchikey | WRWPFXIKFZYHFW-UHFFFAOYSA-N |
| inchikey | DHDZOUGAGMAORP-UHFFFAOYSA-N |