Table 1.

Calculated ionization energy, I, electroaffinity energy, A, gap energy, ΔE, hardness, η (in Hartree), dipole moment, μ (in Debye), molecular volume, V (in^o A³), molecular surface area, S (in^o A²), and heat of formation, ΔH_f^o (in Hartree), for the gas phase at B3LYP/6-31G level of theory with experimental logarithm-based EC50 for TTAs molecules at B3LYP/6-31G level of theory