Table 3.

Adsorption Energies (E_ads) for the studied complexes at PBE-PBE/6-311G* and B3LYP-D3 (BJ)/6-311G* levels of theory.

System	Cite	Eads (PBE-PBE)	Eads (B3LYP-D3(BJ))	DEV% a
ADA/BNNT(5,5)	T1	− 14.07	− 18.40	23
	T2	− 6.75	− 18.70	64
	T3	− 7.09	− 10.13	30
	T4	− 15.71	− 19.60	20
ADA/BNNT(6,6)		− 8.00	− 11.75	47
ADA/BNNT(7,7)		− 6.47	− 10.44	61
ADA/BNNT(Al)		− 12.33	− 8.38	47
ADA/BNNT(Ga)		− 51.69	− 59.49	13
ADA/BNNT(P)		− 7.10	− 4.53	57
ADA/BNNT(As)		− 15.5	− 20.61	27

^aDEV% = $DEV\%=100|E_{\mathit{ads}}\left(PBE-PBE\right)-E_{\mathit{ads}}\left(B3LYP-D3\left(\mathit{BJ}\right)\right)/E_{\mathit{ads}}\left(PBE-PBE\right)|$, and AAD% = DEV% /n, where n = 8 is the number of considered complexes.

E_ads are in kcal/mol.