return to home page

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

All data (experiment and calculated) in the CCCBDB for Mg(OH)2 (Magnesium dihydroxide)

INChI
InChI=1S/Mg.2H2O/h;2*1H2/q+2;;/p-2

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   609  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   607  
HOMO-LUMO Energies HOMO energies   529  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  530  
Internal Coordinates bond lengths bond angles  530 
Products of moments of inertia moments of inertia  476 
Rotational Constants rotational constants  483 
Point Group  610 
Vibrations Vibrational Frequencies vibrations  481 
Vibrational Intensities  437 
Zero-point energies  481 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   381  
Dipole dipole  517 
Quadrupole quadrupole  458 
Polarizability polarizability  303 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   2 x