G3/05 Test Set
The G3/99 test set1 for assessing quantum chemical methods was expanded to include 78 additional energies. This new set is referred to as the G3/05 test set and it has a total of 454.2 The additional 78 MP2(FU)/6-31G* geometries are available here. Also located here are the B3LYP/6-31G(2df,p) geometries for these species.
1.
Assessment of Gaussian-3
and Density Functional Theories for a Larger Test Set" L. A.
Curtiss, K. Raghavachari, P. C.
Redfern, and J. A. Pople,
2.
Assessment of Gaussian-3
and Density Functional Theories on the G3/05 Test Set of Experimental Geometries”
For more information contact Larry Curtiss, e-mail: curtiss@anl.gov