KINISOT.py v 2.0.1: 2023-09-29 07:07 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 569.0 o endo_react: iso @ 13 1.700e+02 1.070e+00 2.590e+00 o endo_TS1: iso @ 13 524.6 4.164e+01 1.025e+00 2.807e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.084734 4.082876 1.044416 0.922766 4.268298 1.137333 4.854478 -------------------------------------------------------------------------- KIE 4.854478 /1.396609 = 3.475903420356019