KINISOT.py v 2.0.1: 2023-07-26 20:44 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01 431.8 o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01_reactant: iso @ 14 1.100e+02 1.076e+00 2.664e+00 o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01: iso @ 14 416.1 9.015e+01 1.047e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.037885 1.220618 1.028069 0.955856 1.244927 1.026193 1.277536 --------------------------------------------------------------------------