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

All data (experiment and calculated) in the CCCBDB for Li2 (Lithium diatomic)

Other names
Lithium; Lithium dimer; dilithium;

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   655  
Energy 298.15K   235  
Atomization Enthalpy 298.15K x218x
Atomization Enthalpy 0K x226x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   622  
HOMO-LUMO Energies HOMO energies   597  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x595  
Internal Coordinates bond lengths bond angles x595x
Products of moments of inertia moments of inertia x598x
Rotational Constants rotational constants x606x
Point Group  623 
Vibrations Vibrational Frequencies vibrations x614x
Vibrational Intensities  593 
Zero-point energies x614x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 16  
Electrostatics Atom charges   181  
Dipole dipole x458x
Quadrupole quadrupole  417 
Polarizability polarizability  369 
Other results Spin   17  
Number of basis functions   34  
Diagnostics   5  
Conformations   1