KINISOT.py v 2.0.1: 2023-07-26 14:50 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_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 2.334e+02 1.062e+00 2.624e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01: iso @ 13 437.8 6.688e+01 1.027e+00 2.784e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.061517 3.489956 1.033870 0.942347 3.609308 1.071366 3.866891 --------------------------------------------------------------------------