TS Reductive elimination, Ion-pair isomer MN15L/Def2-TZVPP, IRC ==> Product G = -3634.016239, ΔΔG = -27.5 G@T355P=58.26 = -3634.034306

DOI: 10.14469/hpc/13426 Metadata

Created: 2023-11-21 08:09

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
wb-TSRE-noI2-5-2-13-8-9.gjf 3KB chemical/x-gaussian-input Gaussian input file
wb-TSRE-noI2-5-2-13-8-9.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
Rawbinaryarray.baf 184MB chemical/x-rawbinaryarray Raw Binary Array File
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 -3634.016239
Gibbs_Energy -3634.034306
inchi InChI=1S/C18H16F3N3.C12H10O.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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;/h4-10H,1-3H3;1-10H;;1H/q;;+1;/p-1
inchi InChI=1S/C18H16F3N3.C12H10O.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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;/h4-10H,1-3H3;1-10H;;1H/q-1;;+2;/p-1
inchikey ZOFJZWUEHSVSRN-UHFFFAOYSA-M
inchikey BWENUAAGBFMWSY-UHFFFAOYSA-M

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