3.1.4. Discussion. The def2-ma-QZVP results in Table 2 are certainly converged well enough to conclude that single-pose interaction energies (∆E int ) obtained with high-quality DFT are considerably larger in magnitude than the free energies of binding (∆G • bind ) that are measured experimentally, the latter of which range from ∆G • bind = -4.6 kcal/mol to ∆G • bind = -5.8 kcal/mol for the T4-lysozyme data set. The same observation has been made in full-protein DFT calculations. In particular, single-pose interaction energies for 1LI2, computed at the PBE+D level, are on the order of ∆E int = -28 kcal/mol, 36 somewhat larger in magnitude than the ωB97X-V/def2-ma-SVPD value reported in Table .