Halogen atom transfer mechanism, doublet for Cu_I after halogen transfer, M062X/Def2-TZVPP, G = -3404.099418 => -3,635.582438 DG = 30.27 @T355P58 G = -3404.114876
DOI: 10.14469/hpc/13332 Metadata
Created: 2023-10-02 06:54
Last modified: 2023-12-20 14:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint.log | 605KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 122MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 184MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13434 | Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. M06-2X DFT method |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3404.099418 |
| 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 |