C2F6 radical cation wB97XD/Def2-TZVPP, G = -674.948857
DOI: 10.14469/hpc/14641 Metadata
Created: 2024-10-08 07:16
Last modified: 2024-10-08 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C2F6-radical-cation.gjf | 649 | chemical/x-gaussian-input | Gaussian input file |
| C2F6-radical-cation.log | 114KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14642 | A carbon-carbon one-electron bond! Or a weak carbon-carbon interaction? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -674.948857 |
| inchi | InChI=1S/2CF3/c2*2-1(3)4 |
| inchi | InChI=1S/C2F6/c3-1(4,5)2(6,7)8 |
| inchi | InChI=1S/2CF3/c2*2-1(3)4 |
| inchikey | WMIYKQLTONQJES-UHFFFAOYSA-N |
| inchikey | QWCKPFPUFCDIEV-UHFFFAOYSA-N |