TS Reductive elimination (short Cu-I bond), Def2-TZVPP, B3LYP, @T355P=58 G = -3636.531174

DOI: 10.14469/hpc/13512 Metadata

Created: 2023-12-19 08:28

Last modified: 2023-12-20 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
b3-TSRE-tz(-3636.512292).gjf 4KB chemical/x-gaussian-input Gaussian input file
b3-TSRE-tz(-3636.512292).log 746KB chemical/x-gaussian-log Gaussian log file
b3-TSRE-tz.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

Member of collection / collaboration

DOIDescription
10.14469/hpc/13494 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. B3LYP DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3636.531181
inchi InChI=1S/C18H16F3N3.C6H6O.C6H5.Cu.HI/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;;1H/q;;;+2;/p-2
inchikey SXJAPUMZTCKAST-UHFFFAOYSA-L

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