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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   281  
Energy 298.15K   252  
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   244  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x217  
Internal Coordinates bond lengths bond angles x217x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x242x
Point Group  247 
Vibrations Vibrational Frequencies vibrations x240x
Vibrational Intensities  214 
Zero-point energies x240x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  158 
Quadrupole quadrupole  151 
Polarizability polarizability  144 
Other results Spin   10  
Number of basis functions   5  
Diagnostics   5  
Conformations   1