Reductive elimination, wb97xd, cationic ion with loss of I(-), G = -3337.962176 @T355P58 G = -3337.978946
DOI: 10.14469/hpc/13375 Metadata
Created: 2023-11-08 14:17
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 |
|---|---|---|---|
| wb-TSRE-noI2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| wb-TSRE-noI2.log | 697KB | chemical/x-gaussian-log | Gaussian log file |
| wb-TSRE-noI2.fchk | 101MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 176MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| Temp=355.15-Pressure=58.26.log | 400KB | 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 | -3337.962178 |
| Gibbs_Energy | -3337.978946 |
| inchi | InChI=1S/C18H16F3N3.C6H6O.C6H5.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;1-2-4-6-5-3-1;/h4-10H,1-3H3;1-5,7H;1-5H;/q+1;;;+2/p-1 |
| inchikey | ZTKMUUFOUBAQRT-UHFFFAOYSA-M |