Comp. EHOMO (a.u) ELUMO (a.u) ΔE (a.u) χ
(a.u)
η
(a.u)
σ
(a.u)-1
Pi
(a.u)
S
(a.u)-1
ω
(a.u)
∆Nmax
AAS -0.348 -0.170 0.178 0.259 0.089 11.223 -0.259 5.6117 0.3755 2.903  
Dimer -0.347 -0.174 0.173 0.260 0.086 11.510 -0.260 5.7554 0.3907 2.999  
Table 2 : Stabilization energy of AAS and its dimer, HOMO, LUMO and other additional parameters.