National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

All data (experiment and calculated) in the CCCBDB for LiK (Lithium Potassium)


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   208  
Energy 298.15K   8  
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   206  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x207  
Internal Coordinates bond lengths bond angles x207x
Products of moments of inertia moments of inertia x200x
Rotational Constants rotational constants x206x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x205x
Vibrational Intensities  201 
Zero-point energies x205x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   131  
Dipole dipole x135x
Quadrupole quadrupole  132 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   21  
Conformations   1  
2015 06 10 17:36