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

All data (experiment and calculated) in the CCCBDB for NaLi (lithium sodium)


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   295  
Energy 298.15K   264  
Atomization Enthalpy 298.15K x207x
Atomization Enthalpy 0K x234x
Entropy (298.15K) entropy  241 
Entropy at any temperature   241  
Integrated Heat Capacity integrated heat capacity  241 
Heat Capacity (Cp) Heat capacity  241 
Nuclear Repulsion Energy   287  
HOMO-LUMO Energies HOMO energies   287  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x271  
Internal Coordinates bond lengths bond angles x271x
Products of moments of inertia moments of inertia x280x
Rotational Constants rotational constants x286x
Point Group  288 
Vibrations Vibrational Frequencies vibrations x285x
Vibrational Intensities  253 
Zero-point energies x285x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x161x
Quadrupole quadrupole  164 
Polarizability polarizability x159x
Other results Spin   9  
Number of basis functions   5  
Diagnostics   1  
Conformations   1