Table 7. Interaction energies of graphene-CO/6 fragment system with 3-benzene layer conjugated cap (Energies are in kcal/mol).

Position	FS	MFCC	Absolute difference†	Percentage absolute difference (%)‡
1	97.458	97.817	0.359	0.37
2	18.131	18.106	0.025	0.14
3	−3.444	−3.431	0.013	0.38
4	25.367	25.014	0.353	1.39
5	103.140	103.930	0.790	0.77
6	19.497	19.136	0.361	1.85
7	−3.974	−3.434	0.540	13.6
8	18.295	18.063	0.232	1.27
9	107.173	107.757	0.584	0.54

^†Absolute difference = |MFCC − FS|.

^‡Percentage absolute difference (%) = |Absolute difference/FS|.

The maximum absolute difference between the two approaches is represented with bold text.