Chemistry - A European Journal· 2012Q1
Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory
- 2,067citations
- Q1SCImago
- 2012year
Short summary
Dispersion-corrected density functional theory (DFT-D3) with extended basis sets and the COSMO-RS solvation model accurately predicts supramolecular binding free enthalpies (ΔG(a)) with an average error of only 2 kcal mol(-1).
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Atomic and Molecular Physics, and OpticsPhysics and Astronomy