KINISOT.py v 2.0.1: 2023-07-10 18:22 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 226.15K / 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 1.062e+02 1.063e+00 2.708e+00 o Exo_TS1_G16_PCM_DCM_v_01: iso @ 14 273.2 5.190e+01 1.042e+00 2.766e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.030890 2.046614 1.019759 0.979205 2.106781 1.008372 2.124420 --------------------------------------------------------------------------