PhI reactant M06L/ Def2-TZVPP G =-529.515844 @T355P=58 G = -529.518717
DOI: 10.14469/hpc/13436 Metadata
Created: 2023-11-23 09:20
Last modified: 2023-12-20 14:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| metat2(-3633.367151)-2-6-3-3.gjf | 858 | chemical/x-gaussian-input | Gaussian input file |
| metat2(-3633.367151)-2-6-3-3.log | 180KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Temp=355.15-Pressure=58.26.log | 39KB | chemical/x-gaussian-log | Temp=355.15-Pressure=58.26 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13435 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. M06-L DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -529.515844 |
| Gibbs_Energy | -529.518717 |
| inchi | InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H |
| inchikey | SNHMUERNLJLMHN-UHFFFAOYSA-N |