Abbreviations
ABT
1,1’-Azobistetrazole
BOA
Born–Oppenheimer approximation
CASTEP Cambridge Serial Total Energy Package
CI
Configurational interaction
CL-20
Hexanitrohexaazaisowurtzitane (HNIW)
D2
Grimme’s D2 dispersion correction
DFPT
Density functional perturbation theory
DFT
Density functional theory
EM
Energetic material
FC
Franck–Condon
FOX-7
1,1-diaminio-2,2-dinitroethene (DADNE)
G06
Grimme’s D2 dispersion correction
GGA
Generalized gradient approximation
HBT
5,5’-Hydrazinebistetrazole
HF
Hartree–Fock
HK
Hohenberg–Kohn
HMX
1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (Octagen)
HNB
Hexanitrobenzene
INS
Inelastic neutron scattering spectroscopy
KS
Kohn–Sham
LBS
Localized basis set
LDA
Local density approximation
MP
Monkhorst–Pack
NTO
Nitrotriazolone
PETN
Pentaerythritoltetranitrate
PW
Plane wave
pwDFT
Plane wave density functional theory
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