Calculated Equilibrium Populations of Ti₂C₂@C₈₂ Isomers

Keyphrases

• Energy-based 100%
• High Temperature 100%
• Gibbs Free Energy 100%
• Equilibrium Population 100%
• Temperature Zones 50%
• Endohedral 50%
• Isolated Pentagon Rule 50%
• Relative Populations 50%
• Quantum Chemistry 50%
• Quantum Chemical Calculations 50%
• B3LYP/6-31G 50%
• Synthesis Conditions 50%
• Equilibrium Composition 50%
• Chemical Evaluation 50%
• Synthetic Temperature 50%
• Temperature Equilibrium 50%

Chemistry

• Gibbs Free Energy 100%
• Phase Composition 50%
• Møller-Plesset Perturbation Theory 50%
• Energetics 50%
• Quantum Chemical Calculations 50%
• DFT-B3LYP Calculation 50%