Table 3. List of Selected DFs from Seven Classes of DFT.
| classes of DFT | DFs |
|---|---|
| local density approximation (LDA) | LSDA |
| generalized gradient approximation (GGA) | BP86 |
| meta generalized gradient approximation (meta-GGA) | TPSSTPSS |
| hybrid generalized gradient approximation (H-GGA) | B3LYP |
| B3PW91 | |
| PBE0 | |
| MPWPW91 | |
| B97 | |
| global hybrid generalized gradient approximation (GH meta-GGA) | M05-2X |
| M05 | |
| M06-2X | |
| M06 | |
| range separated hybrid generalized gradient approximation (RS H-GGA) | CAM-B3LYP |
| dispersion corrected hybrid GGA (H-GGA-D) | B3LYP-GD3BJ |