KINISOT.py v 2.0.1: 2023-10-09 10:12 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 195.15K / 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 2.248e+02 1.054e+00 2.653e+00 o endo-TS: iso @ 14 375.6 1.862e+02 1.034e+00 2.776e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.038398 1.207689 1.018964 0.955668 1.221194 1.029548 1.257278 -------------------------------------------------------------------------- KIE = 2.724183 / 1.257278 = 2.166730826436158