KINISOT.py v 2.0.1: 2023-07-24 08:19 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01 406.8 o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01_reactant: iso @ 13 2.148e+02 1.065e+00 2.648e+00 o Endo_TS1_G16_PCM_dichloroethane_def2tzvpp_v_01: iso @ 13 386.6 6.891e+01 1.029e+00 2.790e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.052317 3.116545 1.034940 0.949053 3.221259 1.043815 3.362397 --------------------------------------------------------------------------