## Reference

The method is described in our paper Hostaš,J.; Řezáč, J. *J. Chem. Theory Comput.* **2017**, 13, 3575–3585.

## DZVP-DFT basis set availability

The DZVP basisused had been downloaded from the EMSL basis set exchange website as DZVP-DFT. Now it is available at www.basissetexchange.org as dgauss-DZVP.

## Recommendations

The best results were achieved with the B-LYP functional; if a hybrid functional is needed for the studied problem, B3-LYP perfrorms very similarly but it is of course computationally more demanding. The OP damping function worked best but the more widely available BJ damping performed almost as well and can be recommended. On the other hand, we do not recommend the zero damping which worked significantly worse.

## Calculations using the Cuby framework

The Cuby framework implements the D3 dispersion correction and it already contains the parameters for calculations in the DZVP-DFT basis set. Using the framework, the correctin can be applied to DFT calculations performed in many QM programs. Details are described in the documentation. Cuby implements all the four damping functions considered in the paper (zero, BJ, CSO and OP damping) and automatically assigns the parameters for the functional used in the DFT calculation.

## Calculations using the DFTD3 program

We provide a patch for the Grimme's DFTD3 program that adds the parametres for the DZVP-DFT basis set. In several common QM packages, DFT-D3 is implemented by interfacing this program so it should be possible to use the method directly from these. In this case, we include only the parameters for the BJ damping since it outeprforms the zero damping significantly and the other damping functions are not implemented.

## Parameters

The following tables list the parameters for all the four damping functions used. We list also parameters for functionals which were not included in the original papers; the parameters were obtained using exactly the same procedure.

### Becke-Johnson damping

Functional | a1 | a2 | s8 |
---|---|---|---|

B-LYP | 0.4866 | 4.686 | 3.3122 |

B3-LYP | 0.4791 | 5.2344 | 3.7458 |

PBE | 0.4987 | 6.45 | 6.727 |

PBE0 | 0.5398 | 6.2061 | 5.5753 |

TPSS | 0.5941 | 4.8493 | 3.859 |

B-P | 0.7182 | 3.8572 | 3.2176 |

B97-D | 0.6803 | 2.9625 | 2.1197 |

### Zero damping

Functional | sr6 | s8 |
---|---|---|

B-LYP | 1.0838 | 1.1805 |

B3-LYP | 1.0892 | 0.7617 |

PBE | 1.0915 | 0.0901 |

PBE0 | 1.0901 | -0.0738 |

TPSS | 1.0842 | 0.5745 |

B-P | 1.0919 | 0.8184 |

B97-D | 1.0218 | 1.1098 |

### Optimized power damping

Functional | a1 | a2 | s8 | beta |
---|---|---|---|---|

B-LYP | 0.5137 | 3.3564 | 0.9237 | 19.6287 |

B3-LYP | 0.4612 | 3.889 | 0.7348 | 17.8308 |

PBE | 0.3659 | 5.1569 | 1.173 | 16.7049 |

PBE0 | 0.3713 | 5.2467 | 1.0459 | 15.0751 |

TPSS | 0.5978 | 3.1448 | 0.4017 | 25.2309 |

B-P | 0.6944 | 2.9727 | 1.2185 | 10.6907 |

B97-D | 0.6588 | 2.3314 | 0.8188 | 24.1237 |

### C-six-only damping

Functional | a1 |
---|---|

B-LYP | 0.8977 |

B3-LYP | 0.6262 |

PBE | 0.211 |

PBE0 | 0.0998 |

TPSS | 0.5217 |

B-P | 0.6247 |

B97-D | 0.9654 |