Table 2. RMSD, SD, R, and MAE of M–O2 BDEs Calculated with Different DFs While Using SDD & 6-31+G(d) Basis Setsa.
| classes of DFT | DFs | rmsd | SD | R | MAE |
|---|---|---|---|---|---|
| LDA | LSDA | 16.66 | 19.86 | 0.02 | –12.45 |
| GGA | BP86 | 14.36 | 27.08 | 0.48 | 2.37 |
| meta-GGA | TPSSTPSS | 7.85 | 18.97 | 0.03 | –6.59 |
| H-GGA | B3LYP | 17.22 | 27.95 | 0.44 | 4.29 |
| B3PW91 | 14.92 | 24.03 | 0.42 | 3.75 | |
| PBE0 | 6.97 | 18.78 | 0.02 | –6.08 | |
| MPWPW91 | 6.25 | 18.93 | –0.02 | –5.49 | |
| B97 | 16.33 | 29.31 | 0.40 | 3.73 | |
| GH meta-GGA | M05-2X | 5.06 | 28.22 | 0.04 | –4.44 |
| M05 | 6.20 | 9.57 | 0.39 | 0.05 | |
| M06-2X | 18.65 | 16.65 | 0.82 | 6.49 | |
| M06 | 3.98 | 23.99 | 0.13 | –2.20 | |
| RS H-GGA | CAM-B3LYP | 4.70 | 22.51 | 0.04 | –4.08 |
| H-GGA-D | B3LYP-GD3BJ | 6.62 | 2.47 | 0.35 | –5.81 |
a
All values are given in kcal/mol, except R which is presented as fraction of 1.0.