The energies of the candidate molecules and their derivatives with respect to the nuclear coordinates were calculated using APDFT with the second-order perturbation expansion (APDFT2). The reference electronic structure theory is coupled cluster singles and doubles (CCSD) or Kohn-Sham DFT with the PBE0 functional. We employed def2-TZVP as the basis set. All the molecules are assumed to be in the spin singlet state. APDFT/def2-TZVP accurately predicts energies and energy derivatives. The energy and equilibrium geometries at the adopted calculation level are reasonably accurate, as shown in our previous study. The electric dipole moment was calculated from the electron density derivatives for the APDFT2 energy according to the Hellmann-Feynman theorem (Supporting Information). Details of the atomization energy calculations are given in Ref. 10. MDM was performed using our original code.