KINISOT.py v 2.0.1: 2023-07-26 20:42 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 210.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01 431.8 o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01_reactant: iso @ 13 1.582e+02 1.069e+00 2.638e+00 o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01: iso @ 13 408.8 5.172e+01 1.032e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.056367 3.059506 1.035843 0.945060 3.163875 1.045362 3.307393 --------------------------------------------------------------------------