KINISOT.py v 2.0.1: 2023-08-07 00:25 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_chloroform_b2plypd3_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_b2plypd3_def2tzvpp_v_01 446.5 o Endo_TS1_G16_PCM_chloroform_b2plypd3_def2tzvpp_v_01_reactant: iso @ 13 1.133e+02 1.073e+00 2.632e+00 o Endo_TS1_G16_PCM_chloroform_b2plypd3_def2tzvpp_v_01: iso @ 13 421.2 4.095e+01 1.035e+00 2.793e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.059922 2.765648 1.036761 0.942503 2.864390 1.043611 2.989311 --------------------------------------------------------------------------