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

All data (experiment and calculated) in the CCCBDB for Ca2 (Calcium dimer)

Other names
dicalcium;
INChI
InChI=1S/2Ca

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      
Energy 0K   298  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   298  
HOMO-LUMO Energies HOMO energies   273  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x298  
Internal Coordinates bond lengths bond angles  298 
Products of moments of inertia moments of inertia x291x
Rotational Constants rotational constants x298x
Point Group  299 
Vibrations Vibrational Frequencies vibrations x298x
Vibrational Intensities  298 
Zero-point energies x298x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole  236 
Quadrupole quadrupole  202 
Polarizability polarizability  180 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   0  
Conformations   1