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

All data (experiment and calculated) in the CCCBDB for Zn (Zinc atom)

INChI
InChI=1/Zn

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   263  
Energy 298.15K   209  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy  210 
Entropy at any temperature   210  
Integrated Heat Capacity integrated heat capacity  210 
Heat Capacity (Cp) Heat capacity x210x
Nuclear Repulsion Energy   27  
HOMO-LUMO Energies HOMO energies   0  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  1  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  77 
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  93 
Polarizability polarizability  3 
Other results Spin   1  
Number of basis functions   4  
Diagnostics   4  
Conformations   1