Table 1.

E_bind, $E_{bind}^{\prime }$ and the total correction terms for various orders of correction estimated using M06-L, HF, and PM6-DH2. For HF and M06-L, the calculations were completed up to 3° (n = 3), while with PM6-DH2, terms up to 5° were (n = 5) achieved. All energy value entries are in kcal/mol.

Level of theory	Total interaction energy for the order n				$E_{bind}^{\prime }$ up to n (kcal/mol)
	n = 2	n = 3	n = 4	n = 5	n = 3	n = 5	Ebind
HF/6-31G*	−26.86	4.24	…	…	−22.62	…	−23.57
M06-L/6-31G*	−111.49	−4.45	…	…	−115.94	…	−111.60
PM6-DH2	−132.86	1.92	−0.76	0.08	−130.94	−131.62	−131.68