KINISOT.py v 2.0.1: 2023-07-10 18:25 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 250.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Exo_TS1_G16_PCM_DCM_v_01_reactant -------------------------------------------------------------------------- o Exo_TS1_G16_PCM_DCM_v_01 281.6 o Exo_TS1_G16_PCM_DCM_v_01_reactant: iso @ 14 6.789e+01 1.072e+00 2.708e+00 o Exo_TS1_G16_PCM_DCM_v_01: iso @ 14 273.2 3.553e+01 1.050e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.030890 1.910708 1.020732 0.979205 1.968755 1.006767 1.982077 --------------------------------------------------------------------------