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DFT Calculation on 76 Polychlorophenazines: Their Thermodynamic Function and Implication of Cl Substituted Position
DFT 76 Polychlorophenazines Thermodynamic Function
2009/9/2
Thermodynamic functions, including enthalpy (Hθ) and entropy (Sθ) for 76 polychlorophenazines (PCPZs) in the gas state at 298.15 K and 101.325 kPa, have been calculated using the B3LYP/6-3...