KINISOT.py v 2.0.1: 2023-08-10 22:45 Unable to find vibrational scaling factor for RB3LYP/def2SVP; 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_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 @ 13 1.960e+02 1.070e+00 2.683e+00 o Endo_TS1_G16_PCM_DCM_def2svp_v_01: iso @ 13 301.1 9.459e+01 1.029e+00 2.782e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.038125 2.072613 1.040312 0.964321 2.158505 1.017661 2.196626 --------------------------------------------------------------------------