KINISOT.py v 2.0.1: 2023-07-26 14:51 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 @ 14 2.315e+02 1.063e+00 2.660e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01: iso @ 14 447.5 1.844e+02 1.035e+00 2.779e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.038430 1.255048 1.026344 0.957312 1.280513 1.045770 1.339122 --------------------------------------------------------------------------