Phenyl radical, Def2-TZVPP, MN15L , G = -231.387761, G@T355P58.26 -231.388834
DOI: 10.14469/hpc/13412 Metadata
Created: 2023-11-17 07:09
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 |
|---|---|---|---|
| phenyl-radical-3.gjf | 802 | chemical/x-gaussian-input | Gaussian input file |
| phenyl-radical-3.log | 214KB | 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 |
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 | -231.387761 |
| Gibbs_Energy | -231.388834 |
| inchi | InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H |
| inchikey | CIUQDSCDWFSTQR-UHFFFAOYSA-N |