A carbon-carbon one-electron bond! Or a weak carbon-carbon interaction?
DOI: 10.14469/hpc/14642 Metadata
Created: 2024-10-08 07:18
Last modified: 2024-10-08 07:22
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/14643 | Oxidation of PEVQAL, C-C one-electron bond wB97XD/Def2-TZVPP radical cation geometry, dication |
| 10.14469/hpc/14640 | Oxidation of PEVQAL, C-C one-electron bond wB97XD/Def2-TZVPP radical cation G = -1615.377257 |
| 10.14469/hpc/14641 | C2F6 radical cation wB97XD/Def2-TZVPP, G = -674.948857 |
| 10.14469/hpc/14639 | Oxidation of PEVQAL, C-C one-electron bond, p-NH2, wB97XD/Def2-TZVPP |
| 10.14469/hpc/14644 | Oxidation of PEVQAL, C-C zero-electron bond wB97XD/Def2-TZVPP dication geom opt |