Table 1. Hartree–Fock Energies in Hartrees Test Molecules of the Nonoptimized and Optimized (Scheme (B)) basis sets STO-2G and STO-3Ga.
| basis |
|||||
|---|---|---|---|---|---|
| STO-2G |
STO-3G |
||||
| molecule | none | Opt. coef, α and A | none | Opt. coef, α and A | reference: 3-21G |
| HF | –95.60 | –97.03 | –98.57 | –99.38 | –99.46 |
| H2O | –72.74 | –73.82 | –74.96 | –75.52 | –75.59 |
| NH3 | –53.82 | –54.65 | –55.45 | –55.83 | –55.87 |
| CH4 | –38.59 | –39.32 | –39.72 | –39.96 | –39.98 |
| CH3F | –133.09 | –134.96 | –137.17 | –137.43 | –138.28 |
| CH2O | –109.02 | –110.54 | –112.35 | –112.72 | –113.22 |
a
As a reference, we show results for the larger 3-21G basis set.