Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion

Key Points

• The research aims to improve molecular-crystal accuracy in density-functional theory (DFT) through better dispersion corrections.
• Utilized density-functional theory (DFT) for computational modeling
• Applied the exchange-hole dipole moment (XDM) model for dispersion corrections
• Conducted comparisons of results with and without empirical corrections
• Achieved consistent high accuracy in molecular-crystal predictions using minimally empirical DFT
• Demonstrated that XDM significantly enhances predictive capabilities in computational models

Abstract