| Molecules | Total Energy in Atomic Units | ||
| STO-3G | 3-21G | 6-31G | |
| Water trimer | −224.83473 | −226.73388 | −227.91756 |
| Fullerene (C60) | −2244.22124 | −2259.04767 | −2270.97756 |
| Water trimer encapsulated fullerene | −2468.91043 | −2485.66234 | −2498.68282 |