SET mechanism, PhI radical anion, Cs only, MN15-L, G = -528.232546 (-296.916837 + -231.387761 = -528.304598 for isolated), G@T355P=58.26 = -528.235233
DOI: 10.14469/hpc/13425 Metadata
Created: 2023-11-21 08:07
Last modified: 2023-12-20 14:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhI(-)-2-2.gjf | 879 | chemical/x-gaussian-input | Gaussian input file |
| PhI(-)-2-2.log | 555KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Temp=355.15-Pressure=58.26.log | 40KB | chemical/x-gaussian-log | Temp=355.15-Pressure=58.26 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13422 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN15-L DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -528.232546 |
| Gibbs_Energy | -528.235233 |
| inchi | InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H |
| inchikey | SNHMUERNLJLMHN-UHFFFAOYSA-N |