KINISOT.py v 2.0.1: 2023-07-26 14:56 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 250.15K / 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 7.038e+01 1.081e+00 2.624e+00 o Endo_TS1_G16_PCM_carbon_tetrachloride_def2qzvpp_v_01: iso @ 13 437.8 2.654e+01 1.043e+00 2.784e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.061517 2.651375 1.035921 0.942347 2.747490 1.038728 2.853894 --------------------------------------------------------------------------