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 Na2Cl2 (Disodium dichloride)

Other names
Sodium chloride; Sodium chloride dimer;

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   205  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K x163x
Entropy (298.15K) entropy x156x
Entropy at any temperature   156  
Integrated Heat Capacity integrated heat capacity x156x
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x171  
Internal Coordinates bond lengths bond angles x171x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  183 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  1086 
Vibrational Intensities  187 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  151 
Quadrupole quadrupole  144 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36