KINISOT.py v 2.0.1: 2023-07-23 23:21 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_DCM_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01 409.6 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant: iso @ 13 2.148e+02 1.064e+00 2.646e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01: iso @ 13 389.1 6.863e+01 1.029e+00 2.788e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.052755 3.129283 1.034590 0.949073 3.234744 1.044900 3.379985 --------------------------------------------------------------------------