Table 4 Ground state properties and atomic charges in terms of MPA and NPA of IPA linker and its Zn-MOF using B3LYP/6-311G and B3LYP/LANL2DZ respectively.
Parameter | IPA | Zn-MOF (Small unit) | Zn-MOF (Large unit) |
|---|---|---|---|
ET, Hartree | − 609.36 | − 1031.39 | − 2987.91 |
EHOMO, eV | − 7.56 | − 5.96 | − 6.23 |
ELUMO, eV | − 1.45 | − 5.67 | − 6.00 |
ΔE, eV | 6.11 | 0.29 | 0.23 |
I = −EHOMO, eV | 7.56 | 5.96 | 6.23 |
A =−E LUMO, eV | 1.45 | 5.67 | 6.00 |
χ, eV | 4.5 | 5.81 | 6.11 |
η, eV | 3.05 | 0.15 | 0.11 |
S, eV−1 | 0.164 | 3.42 | 4.44 |
µ, eV | − 4.50 | − 5.81 | − 6.11 |
Dipole moment (Debye) | 3.55 | 19.27 | 40.38 |
