Iodine anion as part of SET mechanism, M062X/Def2-TZVPP, G = -297.835263, Pi+I(-) as SET G = -529.318283 (-529.202393 for PhI itself) ==>-3,635.55462 (-3,635.630679) ΔG = 47.7 @T355P58 G = -297.834405
DOI: 10.14469/hpc/12955 Metadata
Created: 2023-08-07 09:43
Last modified: 2023-12-20 14:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhI(-).gjf | 205 | chemical/x-gaussian-input | Gaussian input file |
| PhI(-).log | 34KB | chemical/x-gaussian-log | Gaussian log file |
| PhI(-).fchk | 248KB | 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/13434 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. M06-2X DFT method |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12937 | PhI |
| References | 10.14469/hpc/12946 | Ligand reactant |
| References | 10.14469/hpc/12950 | Ph radical |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbes_Energy | -297.834405 |
| Gibbs_Energy | -297.835263 |
| inchi | InChI=1S/I |
| inchikey | ZCYVEMRRCGMTRW-UHFFFAOYSA-N |