Multireference model chemistries for thermochemical kinetics

Keyphrases

• Multireference 100%
• Model Chemistry 100%
• Thermochemical Kinetics 100%
• Barrier Height 75%
• Static Correlation 75%
• MRMP2 75%
• Chemical Reaction 50%
• Three-level 50%
• Valence 50%
• Correlation Energy 50%
• M06-2X 50%
• B3LYP 50%
• Dynamical Correlation 50%
• Density Functional 25%
• Tight 25%
• Correlation Consistent 25%
• Second-order Perturbation Theory 25%
• Transition State 25%
• Reaction Energy 25%
• Bond Length 25%
• Single Reference 25%
• Correlation Effects 25%
• Electronic Structure Calculations 25%
• Reaction Types 25%
• Reaction Barrier 25%
• Active Space 25%
• Reaction Systems 25%
• Ansatz 25%
• Transition Structure 25%
• MP2 Theory 25%
• Donor-acceptor Distance 25%
• Generalized Valence Bond 25%
• Block Element 25%
• Aug-cc-pVTZ 25%
• Complete Active Space 25%

Chemistry

• Chemistry 100%
• Electron Correlation Energy 66%
• Møller-Plesset Perturbation Theory 66%
• CCSD 66%
• DFT-B3LYP Calculation 66%
• Electronic State 33%
• k·p perturbation theory 33%
• Donor 33%
• Transition State 33%
• Bond Length 33%
• Reacting System 33%
• Generalized Valence Bond Theory 33%