KINISOT.py v 2.0.1: 2023-07-10 16:45 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 210.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_dichloroethane_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_v_01 284.3 o Endo_TS1_G16_PCM_dichloroethane_v_01_reactant: iso @ 14 1.569e+02 1.069e+00 2.675e+00 o Endo_TS1_G16_PCM_dichloroethane_v_01: iso @ 14 275.2 1.294e+02 1.044e+00 2.780e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.032903 1.212289 1.023657 0.962123 1.233250 1.010613 1.246338 --------------------------------------------------------------------------