Molecule

Total Electronic Energy

HOMO

LUMO

HOMO-LUMO Gap

λ_max

Hemiasterlin

−1690.078

−5.452

−1.907

3.545

350

Hemiasterlin A

−1650.793

−5.542

−1.907

3.635

341

Hemiasterlin B

−1611.505

−5.471

−1.927

3.544

350