KINISOT.py v 2.0.1: 2023-08-07 01:17 Unable to find vibrational scaling factor for RB2PLYPD3-FC/def2TZVPP; 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_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 @ 13 1.630e+02 1.064e+00 2.636e+00 o Endo_TS1_G16_PCM_dichloroethane_b2plypd3_def2tzvpp_v_01: iso @ 13 408.5 5.522e+01 1.031e+00 2.783e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.057604 2.950734 1.032034 0.947318 3.051004 1.046329 3.192355 --------------------------------------------------------------------------