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

All data (experiment and calculated) in the CCCBDB for NaCl (Sodium Chloride)

Other names
Ayr; Common salt; Dendritis; Extra fine 200 salt; Extra fine 325 salt; Flexivial; Gingivyl; Halite; Hyposaline; Iodized salt; Natriumchlorid; Purex; Rock salt; Saline; Salt; Sea salt; Slow Sodium; Sodium chloric; Sodium Chloride; Sodium chloride (Na4Cl4); Sodium chloride (NaCl); Sodium chloride brine, purified; Sodium chloride, hypertonic; Sodium chloride, isotonic; Sodium monochloride; SS Salt; Sterling; Table salt; TOP FLAKE; USP sodium chloride; Trisodium trichloride; White crystal;
INChI
InChI=1/ClH.Na/h1H;/q;+1/p-1

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   230  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x205x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity x190x
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x195x
Rotational Constants rotational constants x197x
Point Group  203 
Vibrations Vibrational Frequencies vibrations x196x
Vibrational Intensities  180 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole x141x
Quadrupole quadrupole  137 
Polarizability polarizability  126 
Other results Spin   15  
Number of basis functions   31  
Diagnostics   5  
Conformations   1