Table 2. Errors in Atomization Energies (AE), Ionization Potentials (IP), Electron Affinities (EA), and Proton Affinities (PA) Relative to No RI Approximation for a Subset of the G3-05 Test Seta.
AE | IP | EA | PA | |
---|---|---|---|---|
mean absolute error | 0.03 | 0.0026 | 0.052 | 0.01 |
mean signed error | –0.03 | 0.0004 | –0.052 | –0.009 |
max error | 0.22 | 0.0108 | 0.17 | 0.09 |
All data is in kilocalories per mole.