Data Center for Plasma Propertices

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Thermodynamic Data

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Molecular formula

Molecular	Rational	Level	charge	spin state	atom	x	y	z	NBO e

2. Adiabatic Electron Affinity (AEA)

Molecular	Rational	Level	AEA(eV)	difference(eV)	error(%)	note

3. Vertical Electron Affinity (VEA)

Molecular	Rational	Level	VEA(eV)	difference(eV)	error(%)	note

4. Vertical electron Detachment Energy (VDE)

Molecular	Rational	Level	VDE(eV)	difference(eV)	error(%)	note

5. Vertical Ionization Potential (VIP)

Molecular	Rational	Level	VIP(eV)	difference(eV)	error(%)	note

6. Adiabatic Ionization Potential (AIP)

Molecular	Rational	Level	AIP(eV)	difference(eV)	error(%)	note

7. Polarizability

Molecular	Rational	Level	α (Å^-3)	difference(Å^-3)	error(%)	note

8. Thermodynamic Data (Raw)

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)

9. Thermodynamic Data (Fitted Equation)

Molecular	Rational	temperature(K)	200-1000	1000-6000

$$ \frac { { C }_{ p }(T) }{ R } =\quad { a }_{ 1 }+{ a }_{ 2 }T+{ a }_{ 3 }{ T }^{ 2 }+{ a }_{ 4 }{ T }^{ 3 }+{ a }_{ 5 }{ T }^{ 4 } $$ $$ \frac { { H }^{ 0 }(T) }{ RT } ={ a }_{ 1 }+{ a }_{ 2 }\frac { T }{ 2 } +{ a }_{ 3 }\frac { { T }^{ 2 } }{ 3 } +{ a }_{ 4 }\frac { { T }^{ 3 } }{ 4 } +{ a }_{ 5 }\frac { { T }^{ 4 } }{ 5 } +\frac { { b }_{ 1 } }{ T } $$ $$ \frac { S^{ 0 }(T) }{ R } ={ a }_{ 1 }lnT+{ a }_{ 2 }T+{ a }_{ 3 }\frac { { T }^{ 2 } }{ 2 } +{ a }_{ 4 }\frac { { T }^{ 3 } }{ 3 } +{ a }_{ 5 }\frac { { T }^{ 4 } }{ 4 } +{ b }_{ 2 } $$ $$ { C }_{ p }\quad :\quad heat\quad capacity({ j }/{ mol }*k) $$ $$ { H }^{ 0 }\quad :\quad enthalpy(k{ j }/{ mol }) $$ $$ { S }^{ 0 }\quad :\quad entropy(j/{ mol*k }) $$ $$ T\quad :\quad temperature(k) $$ $$ R\quad :\quad gas\quad constant(8.3144598\quad { j }/{ mol* }k) $$