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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;
INChI
InChI=1/2Cl.2Na

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   200  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K x170x
Entropy (298.15K) entropy x160x
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity x160x
Heat Capacity (Cp) Heat capacity x160x
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x166  
Internal Coordinates bond lengths bond angles x166x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  177 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  173 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  144 
Quadrupole quadrupole  138 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1