KINISOT.py v 2.0.1: 2023-09-28 16:10 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; 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_react -------------------------------------------------------------------------- o endo_TS1 764.5 o endo_react: iso @ 14 1.242e+02 1.065e+00 2.737e+00 o endo_TS1: iso @ 14 748.0 1.236e+02 1.045e+00 2.798e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.022064 1.004597 1.019513 0.978241 1.024021 1.120199 1.147107 -------------------------------------------------------------------------- KIE = 8.475449/ 1.147107 = 7.388542655567441