TS Reductive elimination, Def2-TZVPP MN15L G = -3633.928352 IRC ==> Intermediate G = -3633.947682 G@T355P58.26 = -3633.965306

DOI: 10.14469/hpc/13430 Metadata

Created: 2023-11-21 20:20

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
redel2(-3633.361489)-3-2-2-2-3-2.gjf 3KB chemical/x-gaussian-input Gaussian input file
redel2(-3633.361489)-3-2-2-2-3-2.log 5MB 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
Temp=355.15-Pressure=58.26.log 436KB 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 -3633.947682
Gibbs_Energy -3633.965306
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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