SET mechanism, Ligand reactant radical cation, MN15L/Def2-TZVPP, G = -3105.606512 + -528.304598 for PhI radical anion ==-3,633.91111 Reactant -3,633.972408, ΔG = 38.5, G@T355P=58.26 = -3105.620299 ==> 40.9

DOI: 10.14469/hpc/13428 Metadata

Created: 2023-11-21 12:08

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
metat2(-3633.367151)-2-6-2-2-2-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
metat2(-3633.367151)-2-6-2-2-2-2.log 4MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 114MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 176MB chemical/x-rawbinaryarray Raw Binary Array File
Temp=355.15-Pressure=58.26.log 308KB 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 -3105.606512
Gibbs_Energy -3105.620299
inchi InChI=1S/C18H16F3N3.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;7-6-4-2-1-3-5-6;/h4-10H,1-3H3;1-5,7H;/q+1;;+2/p-1
inchi InChI=1S/C18H16F3N3.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;7-6-4-2-1-3-5-6;/h4-10H,1-3H3;1-5,7H;/q-1;;+2/p-1
inchikey AXAOHTLKBNGZSX-UHFFFAOYSA-M
inchikey JMNMLBXHRKMXEU-UHFFFAOYSA-M

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