KINISOT.py v 2.0.1: 2023-07-26 20:45 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_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 @ 14 7.010e+01 1.085e+00 2.664e+00 o Endo_TS1_G16_PCM_chloroform_def2qzvpp_v_01: iso @ 14 416.1 5.854e+01 1.055e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.037885 1.197494 1.028216 0.955856 1.221516 1.020768 1.246884 --------------------------------------------------------------------------