KINISOT.py v 2.0.1: 2023-09-28 16:08 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 195.15K / 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 1.798e+02 1.060e+00 2.737e+00 o endo_TS1: iso @ 14 748.0 1.790e+02 1.040e+00 2.798e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.022064 1.004952 1.019230 0.978241 1.024097 1.205652 1.234705 -------------------------------------------------------------------------- KIE = 12.414947/1.234705 = 10.05499046330905