Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity

Chemical Compounds

• Partition Function 100%
• Torsion 72%
• Conformational Isomer 62%
• Transition State Structure 45%
• Error 40%
• Electronic State 26%
• Torsional Potential 25%
• Thermochemistry 20%
• Transition State 14%
• Molecule 12%
• Density Functional Theory 11%
• Hydrogen 8%

Physics & Astronomy

• partitions 67%
• estimating 63%
• torsion 25%
• optimization 21%
• pentanone 11%
• costs 9%
• electronic structure 9%
• thermochemistry 9%
• molecules 6%
• degrees of freedom 5%
• density functional theory 4%
• intervals 4%
• carbon 4%
• evaluation 4%
• hydrogen 3%
• temperature 1%

Engineering & Materials Science

• Torsional stress 57%
• Electronic structure 42%
• Molecules 27%
• Thermochemistry 23%
• Density functional theory 21%
• Hydrogen 11%
• Costs 10%
• Carbon 10%
• Temperature 5%