KINISOT.py v 2.0.1: 2023-10-12 09:26 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 355.0 o endo-react: iso @ 13 1.278e+02 1.080e+00 2.598e+00 o endo-TS1: iso @ 13 329.1 6.291e+01 1.028e+00 2.786e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.078867 2.032124 1.049980 0.932402 2.146359 1.039072 2.230222 -------------------------------------------------------------------------- KIE = 2.230222 / 1.104872 = 2.018534273653419