TS-oxid-addn_ (redel ion-pair = -3633.944029) ==> MN15L G = -3633.945596, ΔG = 16.8 (vs 17.8 for reductive elimination via ionpair) IRC ==> Reactant G = -3633.968731 (-3,633.972408 isolated), G@T355P=58.26 = -3633.987149
DOI: 10.14469/hpc/13420 Metadata
Created: 2023-11-20 10:48
Last modified: 2023-12-20 14:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS-oxid-addn_T=273.15(-3633.372301)-3-3.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| TS-oxid-addn_T=273.15(-3633.372301)-3-3.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 109MB | 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 | 437KB | chemical/x-gaussian-log | Temp=355.15-Pressure=58.26 |
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 | -3633.968731 |
| Gibbs_Energy | -3633.987149 |
| inchi | InChI=1S/C24H21F3IN3.C6H6O.Cu/c1-15-9-16(2)23(17(3)10-15)31-8-7-30(14-31)21-11-18(24(25,26)27)12-22(29-21)33-32-20-6-4-5-19(28)13-20;7-6-4-2-1-3-5-6;/h4-13H,1-3H3;1-5,7H;/q;;+1/p-1 |
| inchi | InChI=1S/C18H16F3N3.C6H5I.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;2*7-6-4-2-1-3-5-6;/h4-10H,1-3H3;1-5H;1-5,7H;/q;;;+1/p-1 |
| inchikey | OFCMURIXZKEBCF-UHFFFAOYSA-M |
| inchikey | YMYUJCHDDDDPPM-UHFFFAOYSA-M |