Performance
of NCC- and SCC-DFTB as well as AM1 and PM3
with respect to B3LYP/6-31G(d)
• 102 Fullerene Isomers
• small cage C20-C36 (35), large cage C70-C86 (67)
Geometry RMS: Superposition of structures, RMS of
atom positions
R2: Energy linear regression
between E(Method) and E(B3LYP)
DFTB Accuracy: Fullerene Isomer Geometries and
Energetics
G.
Zheng, S. Irle, K. Morokuma, CPL, 412, 210 (2005)
Geometries
Energetics