Reductive elimination, Ion-pair isomer MN11L/Def2-TZVPP, G = -3636.598891, DG = 17.0, @T355P=58 G = -3636.617397, DG = 16.8

DOI: 10.14469/hpc/13507 Metadata

Created: 2023-12-18 15:32

Last modified: 2023-12-20 14:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
wb-TSRE-noI2-5-2-13-6-8.gjf 3KB chemical/x-gaussian-input Gaussian input file
wb-TSRE-noI2-5-2-13-6-8.log 731KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 108MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 184MB chemical/x-rawbinaryarray Raw Binary Array File
Temp=355.15-Pressure=58.26-2.log 412KB chemical/x-gaussian-log Temp=355.15-Pressure=58.26-2

Member of collection / collaboration

DOIDescription
10.14469/hpc/13424 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. MN11-L DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3636.598891
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

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