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

All data (experiment and calculated) in the CCCBDB for KCl (Potassium Chloride)


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      
Energy 0K   153  
Energy 298.15K   134  
Atomization Enthalpy 298.15K x120x
Atomization Enthalpy 0K  122 
Entropy (298.15K) entropy x130x
Entropy at any temperature   130  
Integrated Heat Capacity integrated heat capacity  130 
Heat Capacity (Cp) Heat capacity  130 
Nuclear Repulsion Energy   151  
HOMO-LUMO Energies HOMO energies   151  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x151  
Internal Coordinates bond lengths bond angles x151x
Products of moments of inertia moments of inertia x146x
Rotational Constants rotational constants x150x
Point Group  152 
Vibrations Vibrational Frequencies vibrations x150x
Vibrational Intensities  145 
Zero-point energies x150x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   88  
Dipole dipole x89x
Quadrupole quadrupole  88 
Polarizability polarizability  89 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1