Table 5.

The EA and IP of BH₄ cofactor calculated with various partial wave expansions for the MM point charge.

ℓmax	Neutral (a.u.)	Cation (a.u.)	Anion (a.u.)	IP (kcal∕mol)	EA (kcal∕mol)
Gas phase	−157.851 756	−157.599 563	−157.876 687	158.20	15.68
In solution	QM∕MM
Point charge	−158.029 414	−157.760 226	−158.061 139	168.81	19.83
ℓmax=0	−158.032 468	−157.762 401	−158.074 108	169.50	26.06
ℓmax=1	−158.011 596	−157.743 046	−158.050 377	168.35	24.21