Halogen atom transfer mechanism, doublet for Cu_I after halogen transfer, M062X/Def2-TZVPP, G = -3404.097852+ -231.483020 ==> -3635.580872 ΔG = 31.3
2001 geometries of (10-phenylacridin-9(10H)-ylidene)malononitrile in xyz format and reference TDDFT (ωB97XD/def2-SVP) values for 30 excitation energies and oscillator strengths at each geometry. Geome