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Molecular | Rational | Level | charge | spin state | atom | x | y | z | NBO e |
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2. Adiabatic Electron Affinity (AEA)
Molecular | Rational | Level | AEA(eV) | difference(eV) | error(%) | note |
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3. Vertical Electron Affinity (VEA)
Molecular | Rational | Level | VEA(eV) | difference(eV) | error(%) | note |
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4. Vertical electron Detachment Energy (VDE)
Molecular | Rational | Level | VDE(eV) | difference(eV) | error(%) | note |
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5. Vertical Ionization Potential (VIP)
Molecular | Rational | Level | VIP(eV) | difference(eV) | error(%) | note |
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6. Adiabatic Ionization Potential (AIP)
Molecular | Rational | Level | AIP(eV) | difference(eV) | error(%) | note |
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Molecular | Rational | Level | α (Å-3) | difference(Å-3) | error(%) | note |
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Molecular | Rational | Level | temperature(K) | Cv (J/molK) | Cp (J/molK) | H° (KJ/mol) | H°-H°298.15 (KJ/mol) | S° (J/molK) | G° (kJ/mol) |
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9. Thermodynamic Data (Fitted Equation)
Molecular | Rational | temperature(K) | 200-1000 | 1000-6000 |
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