KINISOT.py v 2.0.1: 2023-10-09 10:10 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 @ 14 1.070e+02 1.065e+00 2.653e+00 o endo-TS: iso @ 14 375.6 9.093e+01 1.044e+00 2.776e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.038398 1.176850 1.020654 0.955668 1.191984 1.020988 1.217001 -------------------------------------------------------------------------- KIE = 2.381230/ 1.217001 = 1.956637669155572