Figure 5.
Frontier KS-MO energy diagram (−2 to −8 eV) showing the energy and MO drawing in the restricted (CS GS, left) and singlet diradical (BS GS, right) descriptions for 1 (top) and 3 (bottom). Cutoff value: 0.05 |e|.
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.