Table 1.

Energy values of the protonated structures of the AFB₁ optimized molecule. A1 (AFB₁O₇-H⁺), A2 (AFB₁O₁₀-H⁺), A3 (AFB₁O₁₃O₁₂-H⁺), A4 (AFB₁O₁₂-H⁺), A5 (AFB₁O₁₄-H⁺), A6 (AFB₁O₁₃-H⁺), A7 (AFB₁O₁₂-O₁₃-H⁺).

Protonated Structures AFB1	Water Solution		Gas Phase
	Energy Kcal/mol	ΔE Kcal/mol	Energy Kcal/mol	ΔE Kcal/mol
A1	−694,634.98	25.91	−694,577.79	38.45
A2	−694,633.57	27.32	−694,585.85	30.38
A3	−694,660.89	0	−694,616.24	0
A4	−694,657.58	3.31	−694,608.31	7.96
A5	−694,629.32	31.57	−694,560.57	55.66
A6	−694,651.91	8.98	−694,602.81	13.43
A7	−694,655.76	5.14	−694,611.20	5.03

ΔE = E_{energyA1…A7} − E_energyA3.