return to home page

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

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

INChI
InChI=1S/Mg.H/q+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      
Enthalpy 0K enthalpy of formation      
Energy 0K   257  
Energy 298.15K   11  
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   252  
HOMO-LUMO Energies HOMO energies   253  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x237  
Internal Coordinates bond lengths bond angles x237x
Products of moments of inertia moments of inertia x244x
Rotational Constants rotational constants x252x
Point Group  253 
Vibrations Vibrational Frequencies vibrations x252x
Vibrational Intensities  236 
Zero-point energies x252x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  148 
Quadrupole quadrupole  146 
Polarizability polarizability  150 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   1  
Conformations   1