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Geometries of TSDIR, MECI, and TSCT points obtained for C2H4 using BH&HLYP functional in connection with REKS and SI-SA-REKS methods. Lower panel shows the MECI/BH&HLYP structure (light gray) superimposed with the reference MRSDCI structure (dark gray) from ref (25). Key geometric parameters (bondlengths in Å and angles in deg) are given.
