KINISOT.py v 2.0.1: 2023-07-26 14:55 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 @ 14 1.097e+02 1.073e+00 2.660e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01: iso @ 14 447.5 9.021e+01 1.045e+00 2.779e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.038430 1.216567 1.026840 0.957312 1.241851 1.031608 1.281104 --------------------------------------------------------------------------