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

All data (experiment and calculated) in the CCCBDB for MgO (magnesium oxide)

Other names
Akro-mag; Animag; Calcined brucite; Calcined magnesia; Calcined magnesite; Granmag; Magcal; Magchem 100; Maglite; Magnesia; Magnesia usta; Magnesium Oxide; Magnesium oxide (MgO); Magnezu tlenek; Magox; Magox 85; Magox 90; Magox 95; Magox 98; Magox op; Marmag; Oxymag; Periclase; Seawater magnesia;
INChI
InChI=1/Mg.O

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   271  
Energy 298.15K   251  
Atomization Enthalpy 298.15K x241x
Atomization Enthalpy 0K x246x
Entropy (298.15K) entropy x212x
Entropy at any temperature   212  
Integrated Heat Capacity integrated heat capacity x212x
Heat Capacity (Cp) Heat capacity x212x
Nuclear Repulsion Energy   234  
HOMO-LUMO Energies HOMO energies   215  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x207  
Internal Coordinates bond lengths bond angles x207x
Products of moments of inertia moments of inertia x229x
Rotational Constants rotational constants x233x
Point Group  237 
Vibrations Vibrational Frequencies vibrations x231x
Vibrational Intensities  205 
Zero-point energies x231x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  153 
Quadrupole quadrupole  148 
Polarizability polarizability  138 
Other results Spin   12  
Number of basis functions   35  
Diagnostics   5  
Conformations   1