Table 6.
Average functional rankings and standard deviations for the “top fifteen” functionals along with 6-31+G* and aug-cc-pVDZ basis sets.
| 6-31+G* | Avg. Rank | Std. Dev. | |
|---|---|---|---|
| 1 | B1B95 | 10.7 | 11.9 |
| 2 | B98 | 11.9 | 7.5 |
| 3 | TPSSKCIS | 13.6 | 8.4 |
| 4 | TPSSTPSS | 13.7 | 8.4 |
| 5 | PBE1PBE | 13.8 | 10.9 |
| 6 | B3LYP | 13.9 | 9.0 |
| 6 | MPWB95 | 13.9 | 11.2 |
| 8 | TPSS1KCIS | 14.0 | 8.2 |
| 9 | B3PW91 | 14.2 | 9.2 |
| 9 | BB1K | 14.2 | 12.4 |
| 11 | MPW1KCIS | 14.8 | 10.5 |
| 12 | MPWPW91 | 15.8 | 5.6 |
| 13 | PBEPW91 | 16.6 | 8.5 |
| 14 | PBE1KCIS | 16.7 | 9.2 |
| 15 | MPWPBE | 16.8 | 5.3 |
| aug-cc-pVDZ | |||
| 1 | B98 | 10.1 | 8.8 |
| 2 | B1B95 | 11.7 | 12.2 |
| 3 | TPSS1KCIS | 12.0 | 8.1 |
| 4 | PBE1PBE | 12.2 | 10.0 |
| 5 | B3LYP | 12.3 | 9.2 |
| 6 | PBE1KCIS | 12.8 | 10.9 |
| 7 | TPSSTPSS | 13.3 | 6.3 |
| 8 | TPSSKCIS | 13.6 | 7.6 |
| 9 | B3PW91 | 13.8 | 9.0 |
| 10 | MPWPW91 | 15.3 | 5.9 |
| 11 | MPWPBE | 15.7 | 6.7 |
| 12 | MPW1KCIS | 15.9 | 9.9 |
| 13 | BB95 | 16.2 | 9.3 |
| 13 | B1LYP | 16.2 | 13.1 |
| 15 | BB1K | 16.7 | 13.8 |