Table 3. Polarizabilities and mean unsigned percentage errors in polarizabilities (Å3).
| Basis | N1+ N2 | acetaldehyde | dimethyl sulfide | vinyl alcohol | MUPE |
|---|---|---|---|---|---|
| referencea | … | 4.59 | 7.39 | 4.85 | 0b |
| STO-3G | 5 | 1.76 | 2.63 | 1.96 | 62 |
| STO-3G+ | 9 | 3.06 | 5.29 | 3.68 | 32 |
| STO-3G++ | 10 | 3.08 | 5.61 | 3.78 | 29 |
| STO-3G(,P) | 8 | 3.15 | 5.17 | 3.46 | 32 |
| STO-3G+(,P) | 12 | 3.93 | 6.83 | 4.47 | 14 |
| STO-3G++(,P) | 13 | 3.92 | 6.95 | 4.49 | 14 |
| STO-3G(,p) | 8 | 2.03 | 3.06 | 2.22 | 56 |
| STO-3G(,Pp) | 11 | 3.23 | 5.31 | 3.55 | 31 |
| STO-3G(D,P) | 13 | 3.59 | 5.98 | 3.97 | 21 |
| STO-3G(P,P) | 11 | 3.73 | 6.26 | 4.09 | 21 |
| STO-3G(S,P) | 9 | 3.55 | 5.69 | 3.96 | 24 |
| 3-21G | 10 | 3.11 | 5.10 | 3.07 | 36 |
| 3-21+G | 14 | 3.64 | 5.78 | 3.88 | 23 |
| 3-21++G | 15 | 3.69 | 5.92 | 3.93 | 22 |
| 3-21G(,P) | 13 | 3.50 | 5.88 | 3.67 | 25 |
| 3-21+G(,P) | 17 | 3.94 | 6.46 | 4.32 | 15 |
| 3-21++G(,P) | 18 | 3.96 | 6.54 | 4.33 | 14 |
| 3-21G(,p) | 13 | 3.23 | 5.32 | 3.21 | 33 |
| 3-21G(,pP) | 16 | 3.55 | 5.95 | 3.73 | 24 |
| 3-21G(D,P) | 18 | 3.86 | 6.40 | 4.21 | 15 |
| STO-3G(d) | 10 | 1.95 | 2.87 | 2.16 | 57 |
| 3-21G(d) | 15 | N/A | N/A | 3.18 | 33 |
| 3-21+G(d) | 19 | 3.70 | N/A | 4.00 | 20 |
| 3-(21,3,3)G | 6 | 1.94 | 5.10 | 2.16 | 54 |
| cc-pVDZ | 18 | 3.49 | 5.58 | 3.57 | 26 |
| aug-cc-pVDZ | 31 | 4.18 | 6.86 | 4.59 | 8 |
| 3-(21,21,3)G | 9 | 2.43 | 4.05 | 2.59 | 47 |
| 3-(21,3,21)G | 7 | 3.51 | 5.06 | 3.35 | 29 |
| 3-(21,3,3)G(,P) | 9 | 4.34 | 6.47 | 4.45 | 11 |
| 3-(3,21,21)G | 9 | 4.22 | 5.95 | 3.92 | 21 |
| aug′-cc-pVDZ | 28 | 4.13 | 6.77 | 4.53 | 9 |
| aug″-cc-pVDZ | 15 | 3.71 | 5.91 | 3.97 | 21 |
| STO-3G(,P!) | 5, 8 | 1.76 | 2.63 | 2.18 | 58 |
| STO-3G(,P*) | 5, 8 | 2.20 | 2.20 | 3.46 | 48 |
| STO-3G(,P′) | 8 | 2.99 | 5.23 | 3.59 | 32 |
| STO-3G(,P″) | 8 | 3.13 | 5.22 | 3.50 | 32 |
| MNDO | 5 | 2.72 | 3.94 | 3.04 | 42 |
| AM1 | 5 | 2.83 | 4.31 | 3.09 | 41 |
| PM3 | 5 | 2.60 | 3.96 | 2.87 | 44 |
| RM1 | 5 | 2.70 | 4.36 | 3.01 | 42 |
| PM6 | 5 | 2.03 | 3.24 | 2.35 | 56 |
from Table 1
by definition