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

All data (experiment and calculated) in the CCCBDB for Na2+ (sodium dimer cation)

INChI
InChI=1S/2Na/q;+1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   231  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   225  
HOMO-LUMO Energies HOMO energies   225  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  211  
Internal Coordinates bond lengths bond angles  211 
Products of moments of inertia moments of inertia x218x
Rotational Constants rotational constants x224x
Point Group  226 
Vibrations Vibrational Frequencies vibrations x225x
Vibrational Intensities  212 
Zero-point energies x225x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   122  
Dipole dipole  16 
Quadrupole quadrupole  132 
Polarizability polarizability  136 
Other results Spin   225  
Number of basis functions   11  
Diagnostics   1  
Conformations   1