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