Halogen atom transfer, doublet for Cu_I after halogen transfer, wB97XD/ Def2-TZVPP, G= -3404.440925 + -231.500139 ==> -3,635.941064, ΔG = 35.2 @T355P58 G = -3404.456649 @T355P58 G = -3404.456649
DOI: 10.14469/hpc/12953 Metadata
Created: 2023-08-06 07:26
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 |
|---|---|---|---|
| redel2(-3633.361489)-3-2-4-4.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| redel2(-3633.361489)-3-2-4-4.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 123MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 181MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| Temp=355.15-Pressure=58.26.log | 316KB | 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 | -3404.440925 |
| Gibbs_Energy | -3404.456649 |
| inchi | InChI=1S/C18H16F3N3.C6H6O.Cu.HI/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;;1H/q;;+2;/p-2 |
| inchikey | KNXSIBXQPZBRMV-UHFFFAOYSA-L |