KINISOT.py v 2.0.1: 2023-07-27 12:23 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 @ 14 7.337e+01 1.082e+00 2.663e+00 o Endo_TS1_G16_PCM_chlorobenzene_WB97XD_def2qzvpp_v_01: iso @ 14 529.7 6.118e+01 1.055e+00 2.783e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.041992 1.199178 1.025892 0.956690 1.226368 1.040965 1.276607 --------------------------------------------------------------------------