KINISOT.py v 2.0.1: 2023-07-31 09:39 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 250.15K / 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 -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01 428.3 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant: iso @ 14 6.580e+01 1.080e+00 2.661e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01: iso @ 14 412.6 5.499e+01 1.055e+00 2.770e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.038026 1.196604 1.023905 0.960727 1.221850 1.020451 1.246838 --------------------------------------------------------------------------