Performance of NCC- and SCC-DFTB as well as AM1
and PM3 with respect to B3LYP/6-31G(d)
•
102 Fullerene Isomers
•
small cage C
20
-C
36
(35),
large cage C
70
-C
86
(67)
Geometry RMS: Superposition of structures, RMS of atom positions
R
2
: 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