G2/97 Test Set

G2 theory¹ was originally tested on a total of 125 reaction energies, chosen because they have well-established experimental values. This test set has been expanded to include larger, more diverse molecules and is referred to as the G2/97 test set. It includes 148 enthalpies of formation, 88 ionization potentials, 58 electron affinities, and 8 proton affinities. The comprehensive set contains 302 entries.^2,3

MP2(full)/6-31G* geometries

B3LYP/6-31G* geometries

1. "Gaussian-2 theory for molecular energies of first- and second-row compound" L.A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, Journal of Chemical Physics 94, 7221 (1991).

2. "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).

3. "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).