Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and Their Application to Large (C32) Polycyclic Aromatic Hydrocarbons
ADVANCED THEORY AND SIMULATIONS（2024）
关键词
DLPNO-CCSD(T),enthalpy of formation,Feller-Peterson-Dixon approach,Hess's law,polycyclic aromatic hydrocarbons,reaction-based approach
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