| 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) |