KINISOT.py v 2.0.1: 2023-07-27 11:18 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 195.15K / 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 2.413e+02 1.059e+00 2.597e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01: iso @ 13 513.7 6.691e+01 1.027e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.074501 3.606207 1.031197 0.931814 3.723301 1.139428 4.242435 --------------------------------------------------------------------------