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 NaLi+ (lithium sodium cation)


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   262  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  161 
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   256  
HOMO-LUMO Energies HOMO energies   244  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  243  
Internal Coordinates bond lengths bond angles  243 
Products of moments of inertia moments of inertia  236 
Rotational Constants rotational constants  242 
Point Group  258 
Vibrations Vibrational Frequencies vibrations  243 
Vibrational Intensities  233 
Zero-point energies  243 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   136  
Dipole dipole  149 
Quadrupole quadrupole  146 
Polarizability polarizability  150 
Other results Spin   257  
Number of basis functions   13  
Conformations   1  
2015 06 10 17:36