KINISOT.py v 2.0.1: 2023-07-23 22:34 Unable to find vibrational scaling factor for RB3LYP/def2SVPP; 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_DCM_def2svpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2svpp_v_01 313.8 o Endo_Ts1_G16_PCM_DCM_def2svpp_v_01_reactant: iso @ 14 1.041e+02 1.078e+00 2.671e+00 o Endo_TS1_G16_PCM_DCM_def2svpp_v_01: iso @ 14 303.7 8.704e+01 1.047e+00 2.761e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.033290 1.196356 1.029424 0.967284 1.230923 1.011337 1.244878 --------------------------------------------------------------------------