KINISOT.py v 2.0.1: 2023-07-31 11:32 Unable to find vibrational scaling factor for RB3LYP/def2QZVPP; using value of 1.0 Temp = 250.15K / 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 @ 14 7.019e+01 1.085e+00 2.669e+00 o Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01: iso @ 14 397.6 5.862e+01 1.056e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.037187 1.197390 1.026940 0.957356 1.220989 1.018388 1.243441 --------------------------------------------------------------------------