KINISOT.py v 2.0.1: 2023-07-10 16:43 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); 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_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 2.314e+02 1.064e+00 2.675e+00 o Endo_TS1_G16_PCM_dichloroethane_v_01: iso @ 14 275.2 1.881e+02 1.039e+00 2.780e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.032903 1.230361 1.023575 0.962123 1.251533 1.012456 1.267122 --------------------------------------------------------------------------