Figure 1.
Correlation between QM interaction energies and those obtained from Set A polarizable models and two fixed charge models. QM energies were the BSSE-corrected MP2/aug-cc-pVTZ energies. Left panel: all pairs, including the charged analog pairs; right panel: charged analog pairs excluded. (a) Model AA, (b) Model AL, (c) Model AE, (d) Model AT, (e) Model F94 (ff94/ff99 − HF/6-31G* RESP charges) and (f) Model F03 (ff03 − B3LYP/cc-pVTZ (solvent = ether) RESP charges).