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 @ 14 1.193e+02 1.077e+00 2.609e+00 o endo-TS1: iso @ 14 332.5 1.161e+02 1.031e+00 2.797e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.067648 1.027760 1.043859 0.932898 1.068552 1.033990 1.104872 -------------------------------------------------------------------------- KIE = 2.230222 / 1.104872 = 2.018534273653419