KINISOT.py v 2.0.1: 2023-07-10 16:47 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); 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_dichloroethane_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_v_01 284.3 o Endo_TS1_G16_PCM_dichloroethane_v_01_reactant: iso @ 13 1.096e+02 1.074e+00 2.689e+00 o Endo_TS1_G16_PCM_dichloroethane_v_01: iso @ 13 274.5 5.251e+01 1.039e+00 2.786e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.035712 2.086901 1.032881 0.965074 2.154525 1.009809 2.175659 --------------------------------------------------------------------------