Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions

Keyphrases

• Density Functional 100%
• Thermochemistry 100%
• Atomization Energy 100%
• M06-2X 100%
• Noncovalent Interactions 100%
• Global Hybrid 100%
• M05-2X 100%
• Kinetic Interaction 100%
• Large Molecules 66%
• Correlation Function 66%
• Interaction Energy 66%
• Bond Length 66%
• Isomerization Energies 66%
• Non-covalent 33%
• Uracil 33%
• Self-consistent Field 33%
• Training Set 33%
• Excitation Energy 33%
• Barrier Height 33%
• Proton Affinity 33%
• Main Group Chemistry 33%
• Bond Dissociation Energy 33%
• Electron Affinity 33%
• Functional Form 33%
• Training Data 33%
• Vibrational Frequencies 33%
• Complexation Energy 33%
• Exchange Functional 33%
• Interaction Terms 33%
• B3LYP 33%
• Bond Distance 33%
• Trimer 33%
• Energy Barrier Height 33%
• Ionization Potential 33%
• Conformational Energy 33%
• Cyclophanes 33%
• B3LYP Functional 33%
• Optimization Procedure 33%
• Self-interaction 33%
• Exact Constraint 33%
• Atomic Energy 33%
• Reduced Density Gradient 33%
• Electronic Spectroscopy 33%
• Electronic Transition Energy 33%
• Energy Interaction 33%
• Changing Excitation 33%
• Aromatic Peptides 33%
• Exact Form 33%
• Popular 33%

Chemistry

• Enthalpy of Atomization 100%
• Thermochemistry 100%
• Energetics 66%
• Bond Length 66%
• DFT-B3LYP Calculation 66%
• Isomerization 66%
• Energy Barrier 33%
• Proton Affinity 33%
• Electron Affinity 33%
• Main Group Chemistry 33%
• Dissociation Energy 33%
• Ionization Potential 33%
• Vibrational Frequency 33%
• Electronic Transition 33%
• Cyclophane 33%
• Complexation 33%
• Electronic Spectroscopy 33%
• Uracil 33%
• Nuclear Energy 33%