KINISOT.py v 2.0.1: 2023-08-10 23:01 Unable to find vibrational scaling factor for RB3LYP/def2SVP; 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_DCM_def2svp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2svp_v_01 312.6 o Endo_TS1_G16_PCM_DCM_def2svp_v_01_reactant: iso @ 14 1.018e+02 1.082e+00 2.669e+00 o Endo_TS1_G16_PCM_DCM_def2svp_v_01: iso @ 14 302.3 8.617e+01 1.048e+00 2.768e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.034112 1.180903 1.032939 0.964327 1.216412 1.011508 1.230411 --------------------------------------------------------------------------