High-quality quantum chemical data for spin state determination in transition-metal complexes

Puntos clave

• The research aims to create a comprehensive quantum chemical dataset for accurate spin state determination in transition-metal complexes.
• Developed a dataset employing various levels of quantum chemical theory.
• Utilized CASPT2 and CCSD(T) methods for high-level calculations.
• Focused on transition-metal complexes to evaluate spin states.
• Demonstrated the effectiveness of the high-level quantum chemical data in determining spin states.
• Provided a basis for improved computational predictions and classifications of transition-metal complexes.