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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for NH3+ (ammonia cation)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   209  
Energy 298.15K   190  
Atomization Enthalpy 298.15K  147 
Atomization Enthalpy 0K  145 
Entropy (298.15K) entropy  172 
Entropy at any temperature   172  
Integrated Heat Capacity integrated heat capacity  172 
Heat Capacity (Cp) Heat capacity  172 
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  191  
Internal Coordinates bond lengths bond angles  191 
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants  200 
Point Group  203 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities  195 
Zero-point energies x200x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   112  
Dipole dipole  122 
Quadrupole quadrupole  118 
Polarizability polarizability  121 
Other results Spin   182  
Number of basis functions   9  
Diagnostics   0  
Conformations   1