PhI reactant, B3LYP+GD3+BJ/ Def2-TZVPP, G = -529.508174 @ 355.150K, 58.26000 Atm
DOI: 10.14469/hpc/13533 Metadata
Created: 2023-12-29 10:32
Last modified: 2023-12-30 08:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| metat2(-3633.367151)-2-6-3-2-2.gjf | 920 | chemical/x-gaussian-input | Gaussian input file |
| metat2(-3633.367151)-2-6-3-2-2.log | 185KB | 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 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13494 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. B3LYP DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -529.508174 |
| inchi | InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H |
| inchikey | SNHMUERNLJLMHN-UHFFFAOYSA-N |