Table 1.
Compound | HOMO | LUMO | I = -EHOMO | A = -ELUMO | Gap | η=(I-A)/2 | μ = -(I + A)/2 | ω = μ2/2η |
---|---|---|---|---|---|---|---|---|
Tenoxicam | -7.837 | -4.931 | 7.837 | 4.931 | 2.908 | 1.454 | -6.384 | 14.015 |
Piroxicam | -8.004 | -5.315 | 8.004 | 5.315 | 2.689 | 1.345 | -6.660 | 16.489 |
Isoxicam | -7.867 | -5.268 | 7.867 | 5.268 | 2.599 | 1.300 | -6.568 | 16.592 |