KINISOT.py v 2.0.1: 2023-07-27 12:18 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; 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_chlorobenzene_WB97XD_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01 552.0 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01_reactant: iso @ 13 1.138e+02 1.070e+00 2.597e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01: iso @ 13 513.7 3.761e+01 1.035e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.074501 3.024766 1.033297 0.931814 3.129342 1.090973 3.414028 --------------------------------------------------------------------------