KINISOT.py v 2.0.1: 2023-07-24 08:40 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_DCM_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01 412.4 o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant: iso @ 13 2.336e+02 1.064e+00 2.647e+00 o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01: iso @ 13 391.5 7.210e+01 1.029e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.053220 3.240101 1.034360 0.948298 3.347294 1.046011 3.501306 --------------------------------------------------------------------------