KINISOT.py v 2.0.1: 2023-07-24 08:41 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 Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01 412.4 o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant: iso @ 14 2.326e+02 1.066e+00 2.669e+00 o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01: iso @ 14 397.6 1.846e+02 1.038e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.037187 1.259753 1.026378 0.957356 1.283876 1.032778 1.325959 --------------------------------------------------------------------------