Table 7.
Performance of the “top fifteen” functionals along with the 6-31+G* basis set.
| HOF | IP | EA | H-bond | Freq | Length | Angle | Conf E | SRBH | LSBH | |
|---|---|---|---|---|---|---|---|---|---|---|
| B1B95 | 9.94 | 4.81 | 5.07 | 0.64 | 104.1 | 0.0074 | 1.23 | 12.47 | 2.64 | 4.16 |
| B98 | 13.47 | 5.05 | 3.83 | 0.43 | 88.6 | 0.0094 | 1.29 | 14.59 | 3.81 | 4.28 |
| TPSSKCIS | 4.76 | 5.99 | 4.47 | 0.43 | 65.6 | 0.0135 | 1.26 | 14.07 | 6.41 | 7.04 |
| TPSSTPSS | 4.77 | 5.52 | 4.83 | 0.47 | 65.8 | 0.0135 | 1.23 | 13.73 | 7.33 | 7.25 |
| PBE1PBE | 5.94 | 5.34 | 5.15 | 0.77 | 103.4 | 0.0079 | 1.23 | 15.45 | 3.92 | 5.49 |
| B3LYP | 14.03 | 5.29 | 3.91 | 0.38 | 84.4 | 0.0093 | 1.29 | 16.54 | 4.36 | 3.32 |
| MPWB95 | 18.31 | 4.53 | 3.12 | 0.44 | 48.0 | 0.0161 | 1.31 | 12.66 | 8.57 | 8.41 |
| TPSS1KCIS | 12.06 | 5.30 | 5.07 | 0.43 | 79.8 | 0.0090 | 1.25 | 16.23 | 4.37 | 5.12 |
| B3PW91 | 8.32 | 5.48 | 4.39 | 0.56 | 92.5 | 0.0081 | 1.26 | 16.46 | 3.73 | 5.01 |
| BB1K | 17.34 | 5.33 | 6.40 | 0.40 | 138.2 | 0.0098 | 1.28 | 12.79 | 1.95 | 3.38 |
| MPW1KCIS | 7.28 | 4.86 | 3.98 | 0.40 | 75.9 | 0.0101 | 1.60 | 16.71 | 5.71 | 5.41 |
| MPWPW91 | 8.57 | 5.16 | 3.80 | 0.46 | 49.7 | 0.0157 | 1.29 | 15.67 | 7.78 | 8.17 |
| PBEPW91 | 17.18 | 5.10 | 3.67 | 0.89 | 48.8 | 0.0163 | 1.28 | 14.84 | 8.62 | 8.41 |
| PBE1KCIS | 15.20 | 4.95 | 4.22 | 0.63 | 91.0 | 0.0086 | 1.57 | 16.18 | 5.09 | 5.07 |
| MPWPBE | 8.76 | 5.16 | 3.87 | 0.47 | 48.9 | 0.0159 | 1.29 | 15.79 | 7.83 | 8.32 |
| Lowest Err. | TPSSKCIS | MPWB95 | MPWB95 | B1LYP | G96P86 | B1B95 | cSVWN5 | B1B95 | BB1K | B1LYP |
| Value | 4.76 | 4.53 | 3.12 | 0.34 | 49 | 0.007 | 1.28 | 12.00 | 1.95 | 2.64 |
| Highest Err. | SPL | cSVWN5 | cSVWN5 | SPL | BB1K | cSVWN5 | VSXC | VSXC | SPL | SPL |
| Value | 13.7 | 19.08 | 14.8 | 6.21 | 142 | 0.025 | 1.56 | 44 | 16.75 | 12.04 |
| Avg. Err. | 15.82 | 5.78 | 4.54 | 0.93 | 66.01 | 0.014 | 1.33 | 16.24 | 6.74 | 6.62 |
Notes: Errors given in the following units: bond length (Å), bond angle (degrees), frequency (cm−1), ionization potential (kcal/mol), electron affinity (kcal/mol), heat of formation (kcal/mol), hydrogen-bond interaction energy (kcal/mol), conformational energy (percent error), reaction barrier height (kcal/mol). Average errors include none 37 density functionals considered in this work.