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

All data (experiment and calculated) in the CCCBDB for MgH2 (magnesium dihydride)

Other names
Magnesium hydride;
INChI
InChI=1/Mg.2H

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   261  
Energy 298.15K   242  
Atomization Enthalpy 298.15K  238 
Atomization Enthalpy 0K  244 
Entropy (298.15K) entropy  211 
Entropy at any temperature   211  
Integrated Heat Capacity integrated heat capacity  211 
Heat Capacity (Cp) Heat capacity  211 
Nuclear Repulsion Energy   232  
HOMO-LUMO Energies HOMO energies   206  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  205  
Internal Coordinates bond lengths bond angles  205 
Products of moments of inertia moments of inertia  218 
Rotational Constants rotational constants  222 
Point Group  234 
Vibrations Vibrational Frequencies vibrations  226 
Vibrational Intensities  196 
Zero-point energies  226 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x149x
Quadrupole quadrupole  144 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   5  
Conformations   1