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

All data (experiment and calculated) in the CCCBDB for MgOH (magnesium hydroxide)

Other names
Magnesium hydroxide;
INChI
InChI=1/Mg.H2O/h;1H2/q+1;/p-1

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   250  
Energy 298.15K   216  
Atomization Enthalpy 298.15K x212x
Atomization Enthalpy 0K x221x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x191  
Internal Coordinates bond lengths bond angles x191x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x207x
Point Group  216 
Vibrations Vibrational Frequencies vibrations  205 
Vibrational Intensities  192 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  147 
Quadrupole quadrupole  150 
Polarizability polarizability  133 
Other results Spin   155  
Number of basis functions   5  
Diagnostics   5  
Conformations   1