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

All data (experiment and calculated) in the CCCBDB for LiF+ (lithium fluoride 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   287  
Energy 298.15K   11  
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   282  
HOMO-LUMO Energies HOMO energies   281  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  265  
Internal Coordinates bond lengths bond angles  265 
Products of moments of inertia moments of inertia  272 
Rotational Constants rotational constants  280 
Point Group  283 
Vibrations Vibrational Frequencies vibrations  281 
Vibrational Intensities  247 
Zero-point energies  281 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  160 
Quadrupole quadrupole  158 
Polarizability polarizability  145 
Other results Spin   280  
Number of basis functions   5  
Diagnostics   1  
Conformations   1