Models for  k1-k4 vs K0  vs Kinv 

B3LYP+GD3+BJ/Def2-TZVPP model using CPCM solvation model

TS for  proton abstraction  -1458.941651 10.14469/hpc/13084 (+10.5 vs TS for SWERN)

TS for exo S-inversion, Def2-TZVPP, superfine, G = -823.564166 10.14469/hpc/13360 +  Cl(-)NHMe3(+), Def2-TZVPP, G -635.345558  10.14469/hpc/13090 =  -1,458.909724 (+20.0 vs TS for proton abstraction, 30.5 for SWERN)

endo-TS for SWERN supermolecule = -1458.953030 10.14469/hpc/12396 (higher and hence excluded)

endo-TS for SWERN additive = -823.61242 10.14469/hpc/12372  + -635.345558  10.14469/hpc/13090  = -1,458.957978
exo-TS for  SWERN additive  TS -823.612827 10.14469/hpc/13366 + -635.345558  10.14469/hpc/13090   = -1,458.958385

B3LYP+GD3+BJ/Def2-QZVPP using CPCM solvation model

TS for proton abstraction  -1459.011059 10.14469/hpc/13367 (+10.5 vs TS for SWERN)

TS for S-inv   -823.604044 10.14469/hpc/12404 + -635.375344 Cl(-)NHMe3(+) 10.14469/hpc/13359  Sum = -1,458.979388 (19.9 vs TS for proton abstraction +30.2  vs TS for SWERN)

endo-TS additive   -823.651808 10.14469/hpc/12399 + -635.375344 10.14469/hpc/13359  = -1,459.027152
exo-TS  additive -823.652169 10.14469/hpc/12391 + -635.375344 10.14469/hpc/13359  =   -1,459.027513

Collection  10.14469/hpc/13106 contains

 10.14469/hpc/13086	
 10.14469/hpc/13087	
 10.14469/hpc/13085	
 10.14469/hpc/13068	
 10.14469/hpc/13090	
 10.14469/hpc/13353	
 10.14469/hpc/12404	
 10.14469/hpc/13359	
 10.14469/hpc/13358	
 10.14469/hpc/13360	
 10.14469/hpc/13084	
 10.14469/hpc/12391	
 10.14469/hpc/13366	
 10.14469/hpc/12396	
 10.14469/hpc/12372