sigma metathesis TS, M062X/Def2-TZVPP, G -3635.569478, ΔG = 38.4 @T355P58 G = -3635.588248, DG = 38.1

DOI: 10.14469/hpc/12939 Metadata

Created: 2023-07-31 06:39

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
metat2(-3633.367151)-2-2-3.gjf 3KB chemical/x-gaussian-input Gaussian input file
metat2(-3633.367151)-2-2-3.log 77MB 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 181MB 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/13434 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. M06-2X DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3635.569478
Gibbs_Energy -3635.588248
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
inchikey SSPYDLBKTCXZBO-UHFFFAOYSA-M

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