Reductive elimination, Ion-pair isomer wb97xd separated G = -3337.962176 + -297.989129 = -3,635.951305, original Cu-I G = -3635.937740) G = -3635.951606 @T355P58 G = -3635.969717
DOI: 10.14469/hpc/13373 Metadata
Created: 2023-11-08 07:22
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-noI2-5-2.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| wb-TSRE-noI2-5-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| wb-TSRE-noI2.fchk | 108MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 9KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 184MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| Temp=355.15-Pressure=58.26.log | 412KB | 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12943 | Higher energy version with covalent Cu-I bond |
| References | 10.14469/hpc/13372 | Free energy of I(-), G = -297.989129 |
| References | 10.14469/hpc/13375 | Cationic component of fully separated ion-pair. G = -3337.962176 |
| References | 10.14469/hpc/13377 | Rotameric isomer, G = -3635.951914 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3635.951606 |
| Gibbs_Energy | -3635.969717 |
| inchi | InChI=1S/C18H16F3N3.C6H6O.C6H5.Cu.I/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 | BXDCPMNJFVFFRS-UHFFFAOYSA-M |