TS-oxid-addn_> MN15L (red-el ion-pair = -3633.944029) ==> G = -3633.945596, ΔG = 16.8, G@T355P58.26 = -3633.963116 => 17.0 kcal/mol.

DOI: 10.14469/hpc/13506 Metadata

Created: 2023-12-18 10:58

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).gjf 4KB chemical/x-gaussian-input Gaussian input file
TS-oxid-addn_T=273.15(-3633.372301).log 2MB 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
Rawbinaryarray.baf 184MB chemical/x-rawbinaryarray Raw Binary Array File
Temp=355.15-Pressure=58.26-2.log 437KB chemical/x-gaussian-log Temp = 355.16K, pressure = 58.26 atm

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 -3633.945596
Gibbs_Energy -3633.963116
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
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 SXJAPUMZTCKAST-UHFFFAOYSA-L
inchikey YMYUJCHDDDDPPM-UHFFFAOYSA-M

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