KINISOT.py v 2.0.1: 2023-07-24 08:47 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; 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_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01 412.4 o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant: iso @ 13 1.106e+02 1.075e+00 2.647e+00 o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01: iso @ 13 391.5 4.011e+01 1.038e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.053220 2.757862 1.035554 0.948298 2.852390 1.032418 2.944858 --------------------------------------------------------------------------