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.
Total energy and frontier orbital energy.
| DFT | 5 h | Penflufen |
|---|---|---|
| Etotal/Hartree b | −1394.96053044 | −1039.42133553 |
| EHOMO/Hartree | −0.21495 | −0.21213 |
| ELUMO/Hartree | −0.04879 | −0.03229 |
| ΔE a/Hartree | 0.16616 | 0.17984 |
a ΔE = ELUMO−EHOMO; b 1 Hartree = 4.35974417 × 10−18 J = 27.2113845 ev.
