KINISOT.py v 2.0.1: 2023-07-27 13:37 Unable to find vibrational scaling factor for RwB97XD/def2QZVPP; using value of 1.0 Temp = 250.15K / 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 7.227e+01 1.081e+00 2.603e+00 o Endo_TS1_G16_PCM_DCM_WB97XD_def2qzvpp_v_01: iso @ 13 499.7 2.702e+01 1.043e+00 2.794e+00 -------------------------------------------------------------------------- KIE @ 250.15 K 1.071735 2.675063 1.036533 0.931850 2.769175 1.062672 2.942726 --------------------------------------------------------------------------