A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

Keyphrases

• Proton Transfer 100%
• Electronic Structure 100%
• Molecular Orbital Calculations 100%
• Model Chemistry 100%
• Transferred Energy 100%
• Structure Model 100%
• Benchmark Test Suite 100%
• Semi-empirical Molecular Orbital Method 100%
• Methanol 50%
• Density Functional 50%
• SCC-DFTB 50%
• Wave Function 50%
• Potential Energy Surface 50%
• Meta-GGA 50%
• Hybrid Density Functional 50%
• Density Functional Method 50%
• Relative Energy 50%
• Benchmark Calculations 50%
• Benchmark Results 50%
• Functional Performance 50%
• Proton Transfer Mechanism 50%
• Local Density Functional 50%
• PW6B95 50%

Chemistry

• Chemistry 100%
• Proton Transfer 100%
• Electronic State 100%
• Molecular Orbital Method 100%
• Transfer Process 33%
• Potential Energy Surface 33%
• Molecular Orbital 33%
• Wave Function 33%
• Density Functional Theory 33%
• Stress Corrosion Cracking 33%

Biochemistry, Genetics and Molecular Biology

• Proton Transport 100%