KINISOT.py v 2.0.1: 2023-08-07 01:18 Unable to find vibrational scaling factor for RB2PLYPD3-FC/def2TZVPP; 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_dichloroethane_b2plypd3_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01 432.0 o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01_reactant: iso @ 14 1.146e+02 1.071e+00 2.657e+00 o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01: iso @ 14 414.8 9.339e+01 1.046e+00 2.773e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.041602 1.226883 1.023497 0.958235 1.253324 1.028654 1.289237 --------------------------------------------------------------------------