KINISOT.py v 2.0.1: 2023-07-10 16:22 Unable to find vibrational scaling factor for RB3LYP/6-31+G(d,p); using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_DCM_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_v_01 287.0 o Endo_TS1_G16_PCM_DCM_v_01_reactant: iso @ 13 1.096e+02 1.074e+00 2.688e+00 o Endo_TS1_G16_PCM_DCM_v_01: iso @ 13 277.0 5.232e+01 1.039e+00 2.787e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.036088 2.094518 1.033391 0.964320 2.162552 1.010115 2.184425 --------------------------------------------------------------------------