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

All data (experiment and calculated) in the CCCBDB for MgCl2 (Magnesium dichloride)

Other names
Magnesium chloride;
INChI
InChI=1/2ClH.Mg/h2*1H;/q;;+2/p-2

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   221  
Energy 298.15K   196  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K x192x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity x177x
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x191  
Internal Coordinates bond lengths bond angles x191x
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants  196 
Point Group  199 
Vibrations Vibrational Frequencies vibrations x196x
Vibrational Intensities  190 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   181  
Dipole dipole  134 
Quadrupole quadrupole  130 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1