TEre separated ion pair, b3lyp/Def2-TZVPP, @T355P58 G =-3338.538057

DOI: 10.14469/hpc/13521 Metadata

Created: 2023-12-22 10:38

Last modified: 2023-12-22 11:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
TP-TS-cat-RE-b3(-3338.538054)-T=335- (-3636.54603)DG(355)=35.8.gjf 3KB chemical/x-gaussian-input Gaussian input file
TP-TS-cat-RE-b3(-3338.538054)-T=335- (-3636.54603)DG(355)=35.8.log 699KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 101MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 176MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13494 Bidentate NHC-Containing Ligands for Copper Catalyzed Synthesis of Functionalized Diaryl Ethers. B3LYP DFT method

Subject Keywords

KeywordValue
Gibbs_Energy -3338.538057
inchi InChI=1S/C18H16F3N3.C6H6O.C6H5.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;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h4-10H,1-3H3;1-5,7H;1-5H;/q+1;;;+1/p-1
inchikey QPSDINLDBVZAJO-UHFFFAOYSA-M

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