Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Calculated energy values of DAHA by B3LYP /6-311++G(d, p)
| Parameters | Value (eV) |
|---|---|
| E(HOMO) | − 5.346 |
| E(LUMO) | − 1.756 |
| Ionization potential | − 5.346 |
| Electron affinity | 1.756 |
| Energy gap | − 3.590 |
| Electronegativity | − 3.101 |
| Chemical potential | 3.101 |
| Chemical hardness | − 2.449 |
| Chemical softness | − 0.408 |
| Electrophilicity index | − 1.963 |
