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.
Potential energy surface of AD in the space of dihedral angles φ and ψ: (left) BLYP/def2-QZVP/D3 (reference), (center) PM6-D3H4, (right) DFTB3/3OB/D3. Energies from single-point calculations performed with the respective methods on structures obtained from restrained optimization on the B3LYP/def2-TZVP level.
