TS Reductive elimination, cationic ion with loss of I(-), MN15L/Def2-TZVPP, G = -296.916837 + -3337.020087 = -3,633.936924 (ΔΔG 4.45 compared to ion pair), G@T355P=58.26 = -3337.036554 ==> 23.7

DOI: 10.14469/hpc/13388 Metadata

Created: 2023-11-13 14:26

Last modified: 2023-12-20 14:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
wb-TSRE-noI2-8-2-5.gjf 4KB chemical/x-gaussian-input Gaussian input file
wb-TSRE-noI2-8-2-5.log 1MB chemical/x-gaussian-log Gaussian log file
wb-TSRE-noI2.fchk 102MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB 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

DOIDescription
10.14469/hpc/13422 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN15-L DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3337.020087
Gibbs_Energy -3337.036554
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
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
inchikey ZOFYPYFTFDRANY-UHFFFAOYSA-M

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