B3LYP

Main Peak [eV] ([Mb])

First Optical-UV [eV] ([Mb])

Onset [eV] ([Mb])

DHICA

4.02 (56.9)

4.02 (56.9)

4.02 (56.9)

DHI

6.38 (46.4)

4.43 (17.7)

4.43 (17.7)

IQ

6.20 ( 54.6)

4.16 (5.50)

1.99 (3.70)

MQ

6.42 (37.3)

3.92 (14.4)

1.95 (2.5)

PBE

Main Peak [eV] ([Mb])

First Optical-UV [eV] ([Mb])

Onset [eV] ([Mb])

DHICA

3.60 (44.3)

3.60 (44.3)

3.60 (44.3)

DHI

6.02 (46.6)

4.10 (14.7)

4.10 (14.7)

IQ

5.86 (50.4)

3.58 (4.57)

1.67 (2.3)

MQ

6.24 (31.6)

3.65 (12.9)

1.52 (1.70)