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

All data (experiment and calculated) in the CCCBDB for LiH+ (lithium hydride 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   279  
Energy 298.15K   256  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  236 
Entropy at any temperature   236  
Integrated Heat Capacity integrated heat capacity  236 
Heat Capacity (Cp) Heat capacity  236 
Nuclear Repulsion Energy   273  
HOMO-LUMO Energies HOMO energies   269  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  258  
Internal Coordinates bond lengths bond angles  258 
Products of moments of inertia moments of inertia  264 
Rotational Constants rotational constants  272 
Point Group  274 
Vibrations Vibrational Frequencies vibrations  274 
Vibrational Intensities  243 
Zero-point energies  274 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  150 
Quadrupole quadrupole  148 
Polarizability polarizability  151 
Other results Spin   257  
Number of basis functions   6  
Diagnostics   1  
Conformations   1