KINISOT.py v 2.0.1: 2023-10-09 10:11 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o exo-react -------------------------------------------------------------------------- o endo-TS 390.0 o exo-react: iso @ 13 1.037e+02 1.068e+00 2.649e+00 o endo-TS: iso @ 13 371.5 4.649e+01 1.034e+00 2.765e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.049939 2.231562 1.032992 0.958088 2.318865 1.026895 2.381230 -------------------------------------------------------------------------- KIE = 2.381230/ 1.217001 = 1.956637669155572