return to home page

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

All data (experiment and calculated) in the CCCBDB for Mg2+ (magnesium dimer cation)

INChI
InChI=1S/2Mg/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   247  
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   242  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  228  
Internal Coordinates bond lengths bond angles  228 
Products of moments of inertia moments of inertia  236 
Rotational Constants rotational constants  242 
Point Group  243 
Vibrations Vibrational Frequencies vibrations  242 
Vibrational Intensities  229 
Zero-point energies  242 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  143 
Quadrupole quadrupole  143 
Polarizability polarizability  144 
Other results Spin   241  
Number of basis functions   33  
Diagnostics   1  
Conformations   1