return to home page

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

All data (experiment and calculated) in the CCCBDB for LiO (lithium oxide)

Other names
Lithium oxide;

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   272  
Energy 298.15K   238  
Atomization Enthalpy 298.15K x224x
Atomization Enthalpy 0K x241x
Entropy (298.15K) entropy x207x
Entropy at any temperature   207  
Integrated Heat Capacity integrated heat capacity x207x
Heat Capacity (Cp) Heat capacity x207x
Nuclear Repulsion Energy   236  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x196  
Internal Coordinates bond lengths bond angles x196x
Products of moments of inertia moments of inertia x229x
Rotational Constants rotational constants x235x
Point Group  239 
Vibrations Vibrational Frequencies vibrations x232x
Vibrational Intensities  213 
Zero-point energies x232x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole x145x
Quadrupole quadrupole  145 
Polarizability polarizability  129 
Other results Spin   158  
Number of basis functions   6  
Diagnostics   5  
Conformations   1