Ullmann reaction CF3 short Cu-N bond > long bond G =-3105.776995 (G = -3105.779904) Alternate conformation
DOI: 10.14469/hpc/14314 Metadata
Created: 2024-06-05 16:37
Last modified: 2024-06-08 06:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| metat2(-3633.367151)-2-6-2-3-3-5-2-9.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| metat2(-3633.367151)-2-6-2-3-3-5-2-9.log | 503KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 71MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | 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 | -3105.776995 |
| inchi | InChI=1S/C18H16F3N3.C6H6O.Cu/c1-12-8-13(2)17(14(3)9-12)24-7-6-23(11-24)16-10-15(4-5-22-16)18(19,20)21;7-6-4-2-1-3-5-6;/h4-10H,1-3H3;1-5,7H;/q;;+1/p-1 |
| inchikey | SGXULPHGJHDPNP-UHFFFAOYSA-M |