Table 5.
Rankings of functional/basis set combinations for none physical properties considered in this work. The first five functional/basis combinations include none basis sets, while the group of three functionals under each property shows the highest-ranking methods using the only Pople-type basis sets.
| Avg. unsigned error | ||
|---|---|---|
| Rank | error | |
| Bond length | (Å) | |
| 1 | VSXC/cc-pVQZ | 0.0056 |
| 2 | VSXC/aug-cc-pVQZ | 0.0057 |
| 3 | VSXC/aug-cc-pVTZ | 0.0061 |
| 4 | VSXC/cc-pVTZ | 0.0061 |
| 5 | TPSS1KCIS/cc-pVTZ | 0.0063 |
| 1 | B1B95/6-31+G* | 0.0075 |
| 2 | B1B95/6-31++G* | 0.0075 |
| 3 | B1B95/6-31G* | 0.0078 |
| Bond angle | (deg) | |
| 1 | BLYP/aug-cc-pVTZ | 1.07 |
| 2 | PBE1PBE/aug-cc-pVQZ | 1.11 |
| 3 | B3P86/aug-cc-pVQZ | 1.12 |
| 4 | PBE1PBE/cc-pVQZ | 1.12 |
| 5 | B3P86/aug-cc-pVDZ | 1.12 |
| 1 | PBE1PBE/6-31++G* | 1.22 |
| 2 | PBE1PBE/6-31+G* | 1.23 |
| 3 | TPSSTPSS/6-31++G* | 1.23 |
| Frequencies | (cm−1) | |
| 1 | G96LYP/aug-cc-pVTZ | 40 |
| 2 | PW91LYP/cc-pVTZ | 40 |
| 3 | BLYP/aug-cc-pVTZ | 40 |
| 4 | G96LYP/cc-pVTZ | 40 |
| 5 | MPWLYP/cc-pVTZ | 40 |
| 1 | PBEP86/6-31+G* | 46 |
| 2 | PBEP86/6-31++G* | 46 |
| 3 | MPWP86/6-31++G* | 46 |
| EA | (kcal/mol) | |
| 1 | MPWB95/6-31++G* | 3.08 |
| 2 | MPWB95/6-31+G* | 3.12 |
| 3 | B98/aug-cc-pVTZ | 3.15 |
| 4 | BB95/6-31++G* | 3.35 |
| 5 | B98/aug-cc-pVDZ | 3.42 |
| 1 | MPWB95/6-31++G* | 3.08 |
| 2 | MPWB95/6-31+G* | 3.12 |
| 3 | BB95/6-31++G* | 3.35 |
| IP | (kcal/mol) | |
| 1 | B1B95/aug-cc-pVTZ | 4.25 |
| 2 | MPWB95/aug-cc-pVTZ | 4.38 |
| 3 | MPWB95/cc-pVTZ | 4.49 |
| 4 | MPWB95/6-31++G* | 4.50 |
| 5 | MPWB95/6-31+G* | 4.53 |
| 1 | MPWB95/6-31++G* | 4.50 |
| 2 | MPWB95/6-31+G* | 4.53 |
| 3 | BB95/6-31++G* | 4.67 |
| HOF | (kcal/mol) | |
| 1 | B3PW91/aug-cc-pVTZ | 3.95 |
| 2 | MPW1kcis/cc-pVTZ | 3.97 |
| 3 | VSXC/cc-pVTZ | 3.99 |
| 4 | MPW1KCIS/aug-cc-pVTZ | 4.10 |
| 5 | TPSSTPSS/aug-cc-pVTZ | 4.73 |
| 1 | TPSSKCIS/6-31+G* | 4.76 |
| 2 | TPSSTPSS/6-31+G* | 4.77 |
| 3 | B3PW91/6-31G* | 4.79 |
| Hydrogen Bond Interaction Energy | (kcal/mol) | |
| 1 | MPWLYP/aug-cc-pVTZ | 0.31 |
| 2 | B1LYP/6-31++G* | 0.33 |
| 3 | MPWLYP/aug-cc-pVDZ | 0.33 |
| 4 | B1LYP/6-31+G* | 0.34 |
| 5 | PBE1KCIS/aug-cc-pVTZ | 0.36 |
| 1 | B1LYP/6-31++G* | 0.33 |
| 2 | B1LYP/6-31+G* | 0.34 |
| 3 | B3LYP/6-31++G* | 0.36 |
| Conformational Energy | (% error) | |
| 1 | MPWB95/cc-pVTZ | 7.90 |
| 2 | B1B95/aug-cc-pVDZ | 8.10 |
| 3 | BB1K/aug-cc-pVDZ | 8.30 |
| 4 | PBEP86/cc-pVTZ | 8.30 |
| 5 | BB95/cc-pVTZ | 8.60 |
| 1 | B1B95/6-31++G* | 12.20 |
| 2 | MPWB95/6-31++G* | 12.40 |
| 3 | B1B95/6-31+G* | 12.50 |
| SRBH | (kcal/mol) | |
| 1 | BB1K/aug-cc-pVTZ | 1.05 |
| 2 | BB1K/cc-pVTZ | 1.31 |
| 3 | BB1K/aug-cc-pVDZ | 1.69 |
| 4 | BB1K/6-31+G* | 1.95 |
| 5 | BB1K/6-31++G* | 2.58 |
| 1 | BB1K/6-31+G* | 1.95 |
| 2 | BB1K/6-31++G* | 2.58 |
| 3 | BB1K/6-31G* | 2.60 |
| LSBH | (kcal/mol) | |
| 1 | B1LYP/aug-cc-pVTZ | 2.575 |
| 2 | B1LYP/cc-pvTZ | 2.591 |
| 3 | B1LYP/6-31++G* | 2.631 |
| 4 | B1LYP/6-31+G* | 2.637 |
| 5 | B3LYP/aug-cc-pVTZ | 3.102 |
| 1 | B1LYP/6-31++G* | 2.631 |
| 2 | B1LYP/6-31+G* | 2.637 |
| 3 | B1LYP/6-31G* | 3.123 |