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

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


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   531  
Energy 298.15K   15  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  184 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   532  
HOMO-LUMO Energies HOMO energies   528  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  514  
Internal Coordinates bond lengths bond angles  514 
Products of moments of inertia moments of inertia  514 
Rotational Constants rotational constants  527 
Point Group  534 
Vibrations Vibrational Frequencies vibrations  543 
Vibrational Intensities  483 
Zero-point energies  543 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 273  
Electrostatics Atom charges   297  
Dipole dipole  318 
Quadrupole quadrupole  312 
Polarizability polarizability  264 
Other results Spin   277  
Number of basis functions   6  
Diagnostics   1  
Conformations   1