Table 1.

BE (kcal/mol) of the hydrocarbons with CNT (4,4) obtained using ONIOM approach and full optimization.

Molecules	M06-2X/6-31G*//ONIOM (M06-2X/6-31G*: AM1)	M06-2X/6-31G*
	BE	BE
A2	−3.76	−3.74
A4	−6.19	−6.15
A6	−9.16	−9.24
CA4	−6.51	−6.56
CA6	−4.72	−4.72
CA10	−8.03	−7.99
E2	−3.30	−3.29
E4	−5.84	−5.89
E6	−7.96	−7.98
CE4	−6.10	−6.09
CE6	−6.21	−6.24
CE10	−9.19	−9.11