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

All data (experiment and calculated) in the CCCBDB for LiN+ (Lithium Nitride 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   274  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   267  
HOMO-LUMO Energies HOMO energies   262  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  262  
Internal Coordinates bond lengths bond angles  262 
Products of moments of inertia moments of inertia  256 
Rotational Constants rotational constants  262 
Point Group  269 
Vibrations Vibrational Frequencies vibrations  279 
Vibrational Intensities  241 
Zero-point energies  279 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   135  
Dipole dipole  146 
Quadrupole quadrupole  142 
Polarizability polarizability  130 
Other results Spin   264  
Number of basis functions   5  
Diagnostics   0  
Conformations   1