KINISOT.py v 2.0.1: 2023-08-06 16:20 Unable to find vibrational scaling factor for RB2PLYPD3-FC/def2TZVPP; using value of 1.0 Temp = 226.15K / Vib. scale factor = 1.0 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_chlorobenzene_b2plypd3_def2tzvpp_v_01_reactant -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_chlorobenzene_b2plypd3_def2tzvpp_v_01 442.1 o Endo_TS1_G16_PCM_chlorobenzene_b2plypd3_def2tzvpp_v_01_reactant: iso @ 13 1.133e+02 1.073e+00 2.634e+00 o Endo_TS1_G16_PCM_chlorobenzene_b2plypd3_def2tzvpp_v_01: iso @ 13 417.4 4.114e+01 1.035e+00 2.791e+00 -------------------------------------------------------------------------- KIE @ 226.15 K 1.059194 2.754027 1.036284 0.943617 2.852449 1.042121 2.972598 --------------------------------------------------------------------------