Fig. 1: Mean errors in electrostatic properties.
From: Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)
Mean errors in molecular dipole moments a and electrostatic potentials b across 71 test compounds, relative to reference double-hybrid calculations, for various QM methods. Compute time requirements, normalized to the duration of the corresponding HF/6–31G* calculations, are provided as well c.
