The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study

Table 8

Energy differences for the different rhombus nanoislands in kcal/mol.

Nanoisland	State	STO-3G
		CASCI	NEVPT2
R_2		0.0000	-
R_3		0.0000	-
R_4		0.0000	0.0000
		0.9961	1.326
		166.1698	48.9104
R_5		0.0000	0.0000
		0.2225	0.3706
		0.6611	1.1002
		4.2086	5.8609
		4.4291	6.2111
		195.8307
		198.0413
		199.1180
		201.1908
R_6		0.0000	0.0000
		0.0338	0.0668
		0.1014	0.1997
		3.9112	5.3548
		3.9385	5.4027
		195.1673
		198.7957
		198.9256
		202.4863
R_7		0.0000	0.0000
		0.0544	0.0964
		0.1631	0.2895
		0.3257	0.5776
		1.7466	2.4231
		1.7637	2.4507
		1.8166	2.5401
		1.9062	2.6938
		4.0289	5.1146
		4.2250	5.4631
		5.6450	7.3025
		5.8055	7.5759
		164.5317	39.2564