return to home page

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

All data (experiment and calculated) in the CCCBDB for Cu2 (Copper dimer)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   114  
Energy 298.15K   2  
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  0 
Nuclear Repulsion Energy   112  
HOMO-LUMO Energies HOMO energies   111  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x111  
Internal Coordinates bond lengths bond angles x111x
Products of moments of inertia moments of inertia x108x
Rotational Constants rotational constants x110x
Point Group  113 
Vibrations Vibrational Frequencies vibrations x110x
Vibrational Intensities  110 
Zero-point energies x110x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   69  
Dipole dipole  13 
Quadrupole quadrupole  66 
Polarizability polarizability  69 
Other results Spin   0  
Number of basis functions   16  
Diagnostics   0  
Conformations   1