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

All data (experiment and calculated) in the CCCBDB for Ca (Calcium atom)

INChI
InChI=1/Ca

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   266  
Energy 298.15K   212  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x209x
Entropy at any temperature   209  
Integrated Heat Capacity integrated heat capacity x209x
Heat Capacity (Cp) Heat capacity x209x
Nuclear Repulsion Energy   26  
HOMO-LUMO Energies HOMO energies   0  
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  113 
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   37  
Dipole dipole  36 
Quadrupole quadrupole  98 
Polarizability polarizability x3x
Other results Spin   5  
Number of basis functions   5  
Diagnostics   4  
Conformations   1