Predicting the binding energies of H-bonded complexes : A comparative DFT study

• Published in: PCCP. Physical chemistry chemical physics (Print) 1999, Vol.1 (17), p.3939-3947
• Main Authors: TUMA, C, BOESE, A. D, HANDY, N. C
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Bond strengths, dissociation energies; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Coupled cluster theory; Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Molecular properties and interactions with photons; Physics; Properties of molecules and molecular ions; Statistical model calculations (including Thomas-Fermi and Thomas-Fermi-Dirac models)
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/a904357h