Dear Kyle, Try
B3LYP/6-31*
with the scaling factor 0.9613.[i]
George V. Papamokos
Ph.D. student
University of Ioannina
Dept. of Chemistry
Sector of Physical Chemistry
[i] J. B. Foresman
and A. Frisch, Exploring Chemistry with
Electronic Structure Methods, 2nd edition.; Gaussian, Inc.;
Pittsburgh, 1996, p.
64. |