Welcome to the website of the latest version of the general dispersion correction termed DFT-D3,
by Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge KriegJ. Chem. Phys. 132, 154104 (2010); DOI:10.1063/1.3382344
Link to the article at JCP ¹

When using the BJ-damping, also refer to
Stefan Grimme, Stephan Ehrlich and Lars Goerigk
J. Comput. Chem. 32, 1456 (2011); DOI:10.1002/jcc.21759
Link to the article at JCC ²

For some density functionals, Sherill and coworkers revised the zero-damped and BJ-damped variants of the D3 approach. For details, refer to
Daniel G. A. Smith, Lori A. Burns, Konrad Patkowski, and C. David Sherrill,
J. Phys. Chem. Lett., 7, 2197, (2016); DOI: 10.1021/acs.jpclett.6b00780.
Link to the article at J. Phys. Chem. Lett. ³

Here you can find the newest version of the program as well as a list of the reference hydrides and atoms used to calculate the C6-coefficients. A list of parametrized functionals and their statistical data on the fit set is also avaliable.
The fit set and its can also be found on the same page.

Contents

• Get DFT-D3 and the most recent coefficient file⁴
• Complete list of reference hydrides and atoms⁵
• List of parametrized functionals (zero-damping)⁶
• List of parametrized functionals (BJ-damping)⁷