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

All data (experiment and calculated) in the CCCBDB for Mg (Magnesium atom)

Other names
Magnesio; Magnesium; Magnesium clippings; Magnesium pellets; Magnesium powder (pyrophoric); Magnesium powdered; Magnesium ribbons; Magnesium turnings; NA 1869; RMC; UN 1418; UN 1869; UN 2950;
INChI
InChI=1/Mg

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   814  
Energy 298.15K   265  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x258x
Entropy at any temperature   258  
Integrated Heat Capacity integrated heat capacity x258x
Heat Capacity (Cp) Heat capacity x258x
Nuclear Repulsion Energy   58  
HOMO-LUMO Energies HOMO energies   120  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  714 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole x142x
Quadrupole quadrupole  354 
Polarizability polarizability x11x
Other results Spin   6  
Number of basis functions   9  
Diagnostics   5  
Conformations   1