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

All data (experiment and calculated) in the CCCBDB for MgF2 (Magnesium fluoride)


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   342  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   344  
HOMO-LUMO Energies HOMO energies   343  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x343  
Internal Coordinates bond lengths bond angles x343x
Products of moments of inertia moments of inertia  335 
Rotational Constants rotational constants  343 
Point Group  345 
Vibrations Vibrational Frequencies vibrations x342x
Vibrational Intensities  305 
Zero-point energies x342x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   200  
Dipole dipole  268 
Quadrupole quadrupole  237 
Polarizability polarizability  200 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   1