Oxidative-addition TS, M06L/Def2-TZVPP, G = -3636.273427, DG = 20.7 @T355P58 G = -3636.291267 DG = 20.7

DOI: 10.14469/hpc/13441 Metadata

Created: 2023-11-26 09:35

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
TS-oxid-addn_T=273.15(-3633.372301)-4-5-4-3.gjf 4KB chemical/x-gaussian-input Gaussian input file
TS-oxid-addn_T=273.15(-3633.372301)-4-5-4-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 108MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 9KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 184MB chemical/x-rawbinaryarray Raw Binary Array File
Temp=355.15-Pressure=58.26.log 412KB chemical/x-gaussian-log Temp=355.15-Pressure=58.26

Member of collection / collaboration

DOIDescription
10.14469/hpc/13435 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. M06-L DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3636.273427
Gibbs_Energy -3636.291267
inchi InChI=1S/C18H16F3N3.C6H6I.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;2*7-6-4-2-1-3-5-6;/h4-10H,1-3H3;2*1-5,7H;/q;+1;;/p-1
inchi InChI=1S/C18H16F3N3.C6H5I.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;2*7-6-4-2-1-3-5-6;/h4-10H,1-3H3;1-5H;1-5,7H;/q;;;+1/p-1
inchikey SSPYDLBKTCXZBO-UHFFFAOYSA-M
inchikey YMYUJCHDDDDPPM-UHFFFAOYSA-M

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