return to home page

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

All data (experiment and calculated) in the CCCBDB for Ne2+ (Neon dimer cation)

INChI
InChI=1S/Ne2/c1-2/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   445  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   444  
HOMO-LUMO Energies HOMO energies   369  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x444  
Internal Coordinates bond lengths bond angles x444x
Products of moments of inertia moments of inertia x438x
Rotational Constants rotational constants x444x
Point Group  445 
Vibrations Vibrational Frequencies vibrations x440x
Vibrational Intensities  440 
Zero-point energies x440x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   246  
Dipole dipole  312 
Quadrupole quadrupole  272 
Polarizability polarizability  231 
Other results Spin   444  
Number of basis functions   52  
Diagnostics   0  
Conformations   1