G3/99 Test Set
The G2/97 test set1,2 for assessing quantum chemical methods was expanded to include 75 additional enthalpies of formation. This new set, referred to as the G3/99 test set, has 222 enthalpies of formation, 88 ionization potentials, 58 electron affinities, and 8 proton affinities.3 The total number of energies in G3/99 is 376. The additional 75 MP2(FU)/6-31G* geometries are available here. Also located here are the B3LYP/6-31G* geometries for these species.
1. "Assessment of Gaussian-2 and Density Functional Methods for the Computation of Enthalpies of Formation" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics 106, 1063 (1997).
2. "Assessment of Gaussian-2 and Density Functional Methods for the Computation of Ionization Energies and Electron Affinities" L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, Journal of Chemical Physics, 109, 42 (1998).
3.
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, Journal of Chemical Physics, 112, 7374 (2000).For more information contact Larry Curtiss, e-mail: curtiss@anl.gov