KINISOT.py v 2.0.1: 2023-07-27 12:20 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 250.15K / 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 7.223e+01 1.079e+00 2.597e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01: iso @ 13 513.7 2.655e+01 1.043e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.074501 2.720026 1.034472 0.931814 2.817266 1.069957 3.014353 --------------------------------------------------------------------------