KINISOT.py v 2.0.1: 2023-07-26 14:52 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 210.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01 464.7 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01_reactant: iso @ 13 1.582e+02 1.067e+00 2.624e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01: iso @ 13 437.8 4.955e+01 1.031e+00 2.784e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.061517 3.192087 1.034642 0.942347 3.303719 1.058968 3.498534 --------------------------------------------------------------------------