Global reactivity parameters computed for the GO model functionalized with octylamine with implicit effects from water. Values in A.U. (A) for the neutral structure, (B) for the protonated structure.

	HOMO	LUMO	ΔE	I	A	χ	η	σ	ω	ΔE
A	−0.17336	−0.14492	0.02844	0.17336	0.14492	0.15914	0.01422	70.3235	0.89049	0.29537
B	−0.20279	−0.15130	0.05149	0.20279	0.15130	0.17704	0.02575	38.835	0.60864	0.29330