SEARCH Articles Figures Tables Are Molecular Exchange-correlation Functionals Transferable to Crystals B3-LYP exchange-correlation functional B3-LYP exchange-correlation functional calculating structural parameters B3-LYP exchange-correlation functional in determination of vibrational spectra B3-LYP exchange-correlation functional reliability of calculated relative energies B3LYP exchange-correlation functional B97, exchange-correlation functionals calculating structural parameters B97, exchange-correlation functionals heterocycles Basis functions exchange correlation Bond lengths exchange-correlation functionals Classification of Exchange-Correlation Functionals Density Functionals of Exchange-Correlation Energy Density exchange-correlation functionals Density functional theory exchange-correlation Density functional theory exchange-correlation energy Density functional theory exchange-correlation functionals Density functional theory exchange-correlation holes Density functionals Perdew-Wang-91 exchange-correlation Electronic structure methods exchange-correlation functional Exchange and Correlation Energy Functionals Exchange correlation Exchange correlation functional Exchange correlation functional Exchange correlation functionals, local Exchange correlation functionals, local density approximations Exchange correlation functionals, local theory Exchange correlation functionals, local with experimental data Exchange function Exchange functionals Exchange-correlation energy functional Exchange-correlation energy functional gradient-corrected Exchange-correlation energy functional hybrid Exchange-correlation energy functionals Exchange-correlation energy, density functionals Exchange-correlation functional generalized gradient approximation Exchange-correlation functional local density approximation Exchange-correlation functional, for Exchange-correlation functional, in density Exchange-correlation functional/potential Exchange-correlation functionals Exchange-correlation hole functions Exchange-correlation relativistic energy functional Exchange-correlation relativistic functionals Exchange—correlation density functional Excitation energy exchange-correlation functional Explicit Relativistic Exchange-Correlation Functionals Generalized gradient approximations exchange correlation functionals Gradient-corrected exchange-correlation functional Hohenberg-Kohn theorems exchange correlation functional energy Kohn-Sham theory exchange-correlation energy functional Local gradient-corrected exchange-correlation functional Long-range corrected exchange-correlation functional Orbital-Dependent Exchange-Correlation Functional Perdew-Wang-91 exchange-correlation functional Relativistic exchange-correlation functional Self exchange-correlation function Semi-empirical Orbital-Dependent Exchange-Correlation Functionals The Pair Density. Orbital-dependent Exchange-correlation Functionals The Quest for Approximate Exchange-Correlation Functionals The exchange-correlation functional Vosko local exchange correlation function Wave functions exchange-correlation holes