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 = 210.15K / 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 @ 14 1.662e+02 1.069e+00 2.663e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01: iso @ 14 529.7 1.339e+02 1.042e+00 2.783e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.041992 1.241362 1.025489 0.956690 1.269010 1.065129 1.351659 --------------------------------------------------------------------------