KINISOT.py v 2.0.1: 2023-08-16 12:36 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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_EDG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EDG 768.4 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG: iso @ 14 5.345e+01 1.086e+00 2.743e+00 o Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EDG: iso @ 14 752.8 5.294e+01 1.062e+00 2.798e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.020652 1.009515 1.022272 0.980405 1.032671 1.053520 1.087940 --------------------------------------------------------------------------