TABLE 2.
Functionals identified as the top performer(s) for each functional family (X) and the best overall (recommended) functionals (X*, bold) for directly coordinated group I metal–nucleic acid complexes. a
| Family | Functional | Li+ | Na+ | K+ | Rb+ | Cs+ | Group 1 |
|---|---|---|---|---|---|---|---|
| Double-Hybrid | B2-PLYP | X | X* | X | X* | ||
| B2-PLYP-D3 | X* | ||||||
| mPW2-PLYP | X | X* | X | X* | |||
| PBE-QIDH | X* | X | X | X | |||
| PBE0-DH | |||||||
| DSD-PBEP86 | X | ||||||
| RSH | M11 | ||||||
| MN12-SX | X | ||||||
| MN12-SX-D3 | X | ||||||
| RSH meta-GGA | ωB97M-V | X | X | X | X* | X* | X* |
| RSH GGA | ωB97 | X | X | X | |||
| ωB97X | X | X | X | ||||
| ωB97X-D | |||||||
| ωB97X-D3 | |||||||
| ωB97X-V | X* | X* | X | X* | X | ||
| ωB97X-D4 | X | ||||||
| HSE06 | X | ||||||
| HSE06-D3 | X* | ||||||
| LC-PBE | |||||||
| LC-ωPBE | |||||||
| LC-ωPBE-D3 | |||||||
| CAM-B3LYP | |||||||
| CAM-B3LYP-D3 | |||||||
| GH meta-GGA | M06 | ||||||
| M06–2X | X | X | X* | X | X | X | |
| M06-HF | X | ||||||
| MN15 | X | X | X | X | |||
| BMK | X | ||||||
| PW6B95 | X | X | X | X | X | X | |
| GH GGA | BH&HLYP | ||||||
| SOGGA11-X | X | X | X | ||||
| B3PW91 | X | ||||||
| B3PW91-D3 | X | ||||||
| PBE0 | X | X | |||||
| PBE0-D3 | X* | ||||||
| B3LYP | X | X | X | ||||
| B3LYP-D3 | |||||||
| B3LYP-D4 | X | ||||||
| X3LYP | X | X | X | ||||
| X3LYP-D3 | |||||||
| O3LYP | X* | X | X | ||||
| O3LYP-D3 | |||||||
| B97-2 | X | X | X | ||||
| TPSSh | X | ||||||
| Local meta-GGA | revTPSS | X | X | X | X | X* | |
| TPSS | X | X | X | X | X* | ||
| TPSS-D3 | X* | ||||||
| TPSS-D4 | X | ||||||
| M06-L | |||||||
| M11-L | |||||||
| MN12-L | X | ||||||
| MN15-L | X* | X* | X* | ||||
| Local GGA | mPW91 | X | X | X | X | ||
| BLYP | X | X | X | ||||
| BLYP-D3 | |||||||
| BP86 | X | ||||||
| BP86-D3 | |||||||
| PBE | X | X | |||||
| PBE-D3 | X* | ||||||
| PBE-D4 | X | ||||||
| Local LDA | SVWN5 |
a
Functional(s) indicated by an X were deemed to be reliable methods for a particular family for a given metal or over all group I metals. The overall top performing functionals that were found to be the most accurate technique(s) regardless of functional family for a given metal or over all group I metals are indicated by X*.