KINISOT.py v 2.0.1: 2023-07-27 13:32 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 210.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01 535.6 o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01_reactant: iso @ 13 1.632e+02 1.067e+00 2.603e+00 o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01: iso @ 13 499.7 5.060e+01 1.031e+00 2.794e+00 -------------------------------------------------------------------------- KIE @ 210.15 K 1.071735 3.226063 1.034425 0.931850 3.332768 1.098940 3.662513 --------------------------------------------------------------------------