Phenyl radical, wB97XD/Def2-TZVPP, G = -231.500139 @T355P58 G = -231.501187
DOI: 10.14469/hpc/12952 Metadata
Created: 2023-08-05 08:05
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 |
|---|---|---|---|
| phenyl-radical.gjf | 803 | chemical/x-gaussian-input | Gaussian input file |
| phenyl-radical.log | 209KB | 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 |
| Temp=355.15-Pressure=58.26.log | 35KB | 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 | -231.500139 |
| Gibs_Energy | -231.501187 |
| inchi | InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H |
| inchikey | CIUQDSCDWFSTQR-UHFFFAOYSA-N |