Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers

Keyphrases

• Density Functional 100%
• Low-lying 100%
• Relative Energy 100%
• Water Hexamer 100%
• Relative Geometry 100%
• M05-2X 42%
• Density Functional Theory 28%
• M06-2X 28%
• CCSD(T) 28%
• Hexamer 28%
• Small Clusters 14%
• Perturbation Theory 14%
• Potential Energy Surface 14%
• Connected Triple 14%
• Single Excitation 14%
• Double Excitation 14%
• Different Bases 14%
• Structural Motif 14%
• Zero-point Energy 14%
• Single Point Energy Calculation 14%
• Energy Change 14%
• Benchmark Values 14%
• MPWB1K 14%
• Perturbative Treatment 14%
• Surface Prediction 14%
• Aug-cc-pVTZ 14%
• Coupled Cluster Theory 14%
• Triple Excitation 14%

Chemistry

• Density Functional Theory 100%
• Møller-Plesset Perturbation Theory 100%
• CCSD 100%
• k·p perturbation theory 50%
• Potential Energy Surface 50%
• Coupled Cluster Theory 50%
• Zero Point Energy 50%
• Perturbation Theory 50%
• Structural Motif 50%

Material Science

• Density 100%
• Surface Energy 11%
• Structural Motif 11%