return to home page

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

All data (experiment and calculated) in the CCCBDB for LiO+ (lithium oxide 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   537  
Energy 298.15K   21  
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   531  
HOMO-LUMO Energies HOMO energies   530  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  500  
Internal Coordinates bond lengths bond angles  500 
Products of moments of inertia moments of inertia  512 
Rotational Constants rotational constants  528 
Point Group  532 
Vibrations Vibrational Frequencies vibrations  529 
Vibrational Intensities  475 
Zero-point energies  529 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 255  
Electrostatics Atom charges   278  
Dipole dipole  300 
Quadrupole quadrupole  297 
Polarizability polarizability  286 
Other results Spin   268  
Number of basis functions   6  
Diagnostics   1  
Conformations   1