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

All data (experiment and calculated) in the CCCBDB for MgH (magnesium monohydride)

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

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   255  
Energy 298.15K   232  
Atomization Enthalpy 298.15K x226x
Atomization Enthalpy 0K x234x
Entropy (298.15K) entropy x203x
Entropy at any temperature   203  
Integrated Heat Capacity integrated heat capacity x203x
Heat Capacity (Cp) Heat capacity x203x
Nuclear Repulsion Energy   225  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x201  
Internal Coordinates bond lengths bond angles x201x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x218x
Point Group  227 
Vibrations Vibrational Frequencies vibrations x219x
Vibrational Intensities  194 
Zero-point energies x219x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  143 
Quadrupole quadrupole  144 
Polarizability polarizability  130 
Other results Spin   142  
Number of basis functions   32  
Diagnostics   5  
Conformations   1