KINISOT.py v 2.0.1: 2023-10-08 07:46 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 195.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o endo_react -------------------------------------------------------------------------- o endo_TS1 668.8 o endo_react: iso @ 13 2.557e+02 1.065e+00 2.567e+00 o endo_TS1: iso @ 13 611.7 5.142e+01 1.020e+00 2.801e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.093286 4.973824 1.043239 0.916617 5.199912 1.353665 7.038939 -------------------------------------------------------------------------- KIE 7.038939 /1.592687 = 4.419550694427004