Comparative assessment of density functional methods for 3d transition-metal chemistry

Keyphrases

• Transition Metal Chemistry 100%
• Binding Energy 100%
• Density Functional Method 100%
• 3d Transition Metals 100%
• Non-covalent 50%
• Thermochemistry 50%
• Barrier Height 50%
• Reaction Energy 50%
• Multireference Character 50%
• Transition Metal Dimer 50%
• Metal Ligand 50%
• B3LYP 50%
• B3LYP Functional 50%
• TPSSh 50%
• Monoxide 50%
• Popular 50%
• Good Performance 50%
• Monohydride 50%

Chemistry

• Transition Metal 100%
• Density Functional Theory 100%
• DFT-B3LYP Calculation 66%
• Binding Energy 66%
• Chemistry 33%
• Chemical Kinetics Characteristics 33%
• Thermochemistry 33%
• dimer 33%