KINISOT.py v 2.0.1: 2023-07-26 20:43 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; 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_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 1.106e+02 1.075e+00 2.638e+00 o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01: iso @ 13 408.8 3.912e+01 1.037e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.056367 2.826778 1.036424 0.945060 2.924849 1.038083 3.036237 --------------------------------------------------------------------------