Benchmark data for interactions in zeolite model complexes and their use for assessment and validation of electronic structure Methods

Keyphrases

• Zeolite 100%
• Benchmark Dataset 100%
• Model Complex 100%
• Binding Energy 100%
• Electronic Structure Methods 100%
• Counterpoise Correction 100%
• M06-2X 80%
• M05-2X 60%
• Basis Set Limit 40%
• Non-covalent 20%
• Quantum Mechanical 20%
• Density Functional 20%
• Adsorbate 20%
• Two-point 20%
• Second-order Perturbation Theory 20%
• Hartree-Fock Energy 20%
• Correlation Energy 20%
• MP2 Method 20%
• Infinite Basis 20%
• CCSD(T) 20%
• Density Functional Method 20%
• Minnesota Functionals 20%
• Mechanical Simulation 20%
• Wavefunction Methods 20%
• Functional Quality 20%
• Cc-pVDZ 20%
• Quantum Mechanical Methods 20%
• Correction Term 20%
• Isobutene 20%
• Model Cluster 20%
• Hybrid Quantum 20%
• Aug-cc-pVTZ 20%

Chemistry

• Electronic State 100%
• Møller-Plesset Perturbation Theory 100%
• Binding Energy 100%
• Density Functional Theory 20%
• k·p perturbation theory 20%
• Electron Correlation Energy 20%
• CCSD 20%
• Quantum Mechanical Method 20%
• Cluster Model 20%
• Perturbation Theory 20%
• Wave Function 20%
• Density Functional Theory 20%