KINISOT.py v 2.0.1: 2023-09-28 10:58 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 195.15K / Vib. scale factor = 0.985 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o endo_react -------------------------------------------------------------------------- o endo_TS1 716.3 o endo_react: iso @ 13 1.780e+02 1.070e+00 2.494e+00 o endo_TS1: iso @ 13 636.3 3.511e+01 1.024e+00 2.798e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.125678 5.068749 1.044815 0.891242 5.313119 1.674250 8.895491 -------------------------------------------------------------------------- KIE = 8.895491/ 1.146732 7.757253656477712