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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 (VDA)
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 | Lavel | temperature(K) | Cv (J/molK) | Cp (J/molK) | H° (KJ/mol) | H°-H°298.15 (KJ/mol) | S° (J/molK) | -(G°-H°298.15)/T" (J/molK) |
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9. Thermodynamic Data (Fitted Equation)
Molecular | Rational | temperature(K) | 200-1000 | 1000-6000 |
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\begin{align} { {C_p(T)} \over R}=a_1+a_2T+a_3T^2+a_4T^3+a_5T^4 \end{align}
\begin{align} { {H^0(T)} \over RT}=a_1+a_2{{T} \over 2} + a_3{{T^2} \over 3} + a_4{{T^3} \over 4} + a_5{{T^4}\over 5} + {{b_1} \over T} \end{align}
\begin{align} { {S^0(T)} \over R}=a_1lnT+a_2T + a_3{{T^2} \over 2} + a_4{{T^3} \over 3} + a_5{{T^4}\over 4} + b_2 \end{align}
$$C_p \text{ : heat capacity(j/mol*k) } $$
$$H^0 \text{ : enthalpy(kj/mol) } $$
$$S^0 \text{ : entropy(j/mol*k) } $$
$$T \text{ : etmperature(k) } $$
$$R \text{ : gas constant(8.3144598 j/mol*k) } $$
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