KINISOT.py v 2.0.1: 2023-07-27 13:34 Unable to find vibrational scaling factor for RwB97XD/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_WB97XD_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01 535.6 o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01_reactant: iso @ 14 1.159e+02 1.076e+00 2.663e+00 o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01: iso @ 14 514.1 9.469e+01 1.047e+00 2.789e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.041878 1.224030 1.027465 0.954625 1.250861 1.048967 1.312112 --------------------------------------------------------------------------