KINISOT.py v 2.0.1: 2023-08-25 14:02 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_chloroform_def2tzvpp_v_01_reactant_EDG_stretched -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EDG 768.4 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched: iso @ 14 1.620e+02 1.076e+00 2.743e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EDG: iso @ 14 752.8 1.620e+02 1.041e+00 2.799e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.020652 0.999828 1.032865 0.979784 1.032706 1.202051 1.241365 --------------------------------------------------------------------------