KINISOT.py v 2.0.1: 2023-10-09 10:34 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 exo-react -------------------------------------------------------------------------- o endo-TS 405.6 o exo-react: iso @ 14 2.355e+02 1.046e+00 2.657e+00 o endo-TS: iso @ 14 389.4 1.838e+02 1.038e+00 2.762e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.041728 1.281093 1.008212 0.962238 1.294701 1.035146 1.340205 -------------------------------------------------------------------------- KIE == 3.105662/1.340205 = 2.3173