KINISOT.py v 2.0.1: 2023-07-23 23:37 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011).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 @ 14 2.145e+02 1.066e+00 2.664e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01: iso @ 14 394.8 1.702e+02 1.038e+00 2.783e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.037478 1.260534 1.026945 0.957217 1.285557 1.032494 1.327329 --------------------------------------------------------------------------