Effect of the exchange-correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels-Alder reactions: A reaction force constant analysis

Keyphrases

• Reaction Force Constant 100%
• Synchronicity 100%
• Diels-Alder Reaction 100%
• Bond Formation 100%
• Non-synchronicity 100%
• Exchange-correlation Functionals 100%
• Density Functional Theory 66%
• Single Bond 66%
• Wavefunction Theory 66%
• B3LYP 33%
• CCSD(T) 33%
• SCS-MP2 33%
• M06-2X 33%
• Statistical Analysis 33%
• Functional Performance 33%
• Transition Region 33%
• Computational Approach 33%
• Cyclopentadiene 33%
• Reaction Mechanism 33%
• Popular 33%
• Poor Performance 33%
• Hartree-Fock Exchange 33%
• Asynchronous Concerted Mechanism 33%
• Energetic Transition 33%
• Double-hybrid Functionals 33%
• Reaction Energetics 33%
• Electron Correlation Effects 33%
• Delocalization Error 33%
• Transitional Geometry 33%
• Hybrid Exchange-correlation Functional 33%

Chemistry

• Force Constant 100%
• Diels-Alder Reaction 100%
• Energetics 66%
• Density Functional Theory 66%
• CCSD 66%
• Single Bond 66%
• Wave Function Theory 66%
• Transition State 33%
• DFT-B3LYP Calculation 33%
• Møller-Plesset Perturbation Theory 33%
• Purity 33%
• Cyclopentadiene 33%
• Electron Correlation 33%

Engineering

• Reaction Force 100%
• Functionals 100%
• Bond Formation 100%
• Energetics 66%
• Single Bond 66%
• Energy Engineering 33%
• Hybrid Method 33%