Iodine anion as part of SET mechanism, wB97XD/Def2-TZVPP, G = -297.989129 + Ph radical (-231.500139) = -529.489268 (-529.37503 PhI) @T355P58 G = -297.988270
DOI: 10.14469/hpc/12956 Metadata
Created: 2023-08-07 10:12
Last modified: 2023-12-20 14:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhI(-).gjf | 204 | chemical/x-gaussian-input | Gaussian input file |
| PhI(-).log | 28KB | chemical/x-gaussian-log | Gaussian log file |
| PhI(-).fchk | 185KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 238 | chemical/x-cml | Optimised geometry |
| Temp=355.15-Pressure=58.26.log | 10KB | chemical/x-gaussian-log | Temp=355.15-Pressure=58.26 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13423 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. ωB97X-D DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -297.989129 |
| Gibbs_Energy | -297.988270 |
| inchi | InChI=1S/I |
| inchikey | ZCYVEMRRCGMTRW-UHFFFAOYSA-N |