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

All data (experiment and calculated) in the CCCBDB for Cu (Copper atom)

INChI
InChI=1/Cu

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   260  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x219x
Entropy at any temperature   219  
Integrated Heat Capacity integrated heat capacity x219x
Heat Capacity (Cp) Heat capacity x219x
Nuclear Repulsion Energy   24  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x1  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  64 
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   26  
Dipole dipole  25 
Quadrupole quadrupole  24 
Polarizability polarizability  3 
Other results Spin   224  
Number of basis functions   4  
Diagnostics   4  
Conformations   1