KINISOT.py v 2.0.1: 2023-07-26 14:54 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_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 1.105e+02 1.072e+00 2.624e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01: iso @ 13 437.8 3.759e+01 1.036e+00 2.784e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.061517 2.940436 1.035285 0.942347 3.045156 1.049198 3.194971 --------------------------------------------------------------------------