Molécules

E_HO

E_BV

ΔE_gap

Chalc1

−6.078

−2.265

3.813

Chalc2

−6.125

−2.322

3.802

Chalc3

−5.334

−1.892

3.442

Chalc4

−6.201

−2.525

3.678

Chalc5

−6.147

−2.272

3.874