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 @ 13 2.168e+02 1.056e+00 2.649e+00 o endo-TS: iso @ 13 371.5 8.554e+01 1.025e+00 2.765e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.049939 2.535049 1.029274 0.958088 2.624742 1.037886 2.724183 --------------------------------------------------------------------------