Abbreviations

B3LYP	Becke 3-Parameter (Exchange) and Lee, Yang,
	and Parr (correlation; density functional theory)
BSSE	Basis Set Superposition Error
cc-pVTZ	Correlation Consistent Polarised Valence Ttriple Zeta
CCSD(T)	Coupled-Cluster with Single and Double and Perturbative Triple excitations
CIG	C60 Intercalated in Graphite
CNT	Carbon NanoTubes
CNF	Carbon NanoFibers
DC	Disperssion Corrected
DFT	Density Functional Theory
DFTB	Density Functional based Tight Binding
DOS	Density Of States
FCVT	Freedom car and Vehicle Technologies
GGA	Generalized Gradient Approximation
$K_{eq}$	Equilibrium constant
$LJ$	Lenard$-$Jones
MOF	Metalo Organic Frameworks
MP2	Møller-Plesset perturbation theory second order
PES	Potential Energy Surface
KSCED	Kohn-Sham of Constrained Electronic Densities
PAH	PolyAromatic Hydrocarbons
PW91	Perdew-Wang 91 (The exchange component of
	Perdew and Wang's 1991 functional)
SWCNT	Single Walled Carbon NanoTube
ZPE	Zero-Point Energy