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 @ 14 1.145e+02 1.078e+00 2.660e+00 o Endo_TS1_G16_PCM_chloroform_b2plypd3_def2tzvpp_v_01: iso @ 14 428.4 9.323e+01 1.047e+00 2.790e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.042315 1.228612 1.028735 0.953462 1.256089 1.031471 1.295619 --------------------------------------------------------------------------