Table 3.

List of target QM/MM levels of theory and the MM levels of theory through which the corrections are computed

Key	QM level of theory	MM treatment	Host treatment	Corrected from	Software
PM6-D3H4	PM6-D3H4	Electrostatic potential	S6	FM(PM6-D3H4)	MOPAC16 [52]
GFN-2	GFN-2	Point charges	S6	FM(GFN-2)	XTB [48]
$\omega$B97X-D	$\omega$B97X-D/def2-SVP	Point charges	S6	FM($\omega$B97X-D)	Q-Chem 5.2 [69]
$\omega$B97X-D[blur]	$\omega$B97X-D/def2-SVP	Gaussian blur	S6	FM($\omega$B97X-D)	Q-Chem 5.2
BLYP	BLYP/6-31G*	Point charges	S6	FM($\omega$B97X-D)	Q-Chem 5.2
BLYP[blur]	BLYP/6-31G*	Gaussian blur	S6	FM($\omega$B97X-D)	Q-Chem 5.2