Zn-MOF Funtional λmax (nm) f Assignment Active MO Cts (%)
Absorption B3LYP 281 1.31 π(LOBA)→π*(LOBA) H-2→L+2 43
π(LOBA)→π*(LOBA) H-3→L+3 34
π(LOBA)→π*(LOBA) H→L+3 14
CAM-B3LYP 248 1.04 π(LOBA)→π*(LOBA) H-3→L+3 31
π(LOBA)→π*(LOBA) H-2→L+2 28
π(LOBA)→π*(LOBA) H→L+3 7