return to home page

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

All data (experiment and calculated) in the CCCBDB for He2+ (helium dimer cation)

INChI
InChI=1S/He2/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   253  
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   247  
HOMO-LUMO Energies HOMO energies   247  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x231  
Internal Coordinates bond lengths bond angles x231x
Products of moments of inertia moments of inertia x241x
Rotational Constants rotational constants x246x
Point Group  248 
Vibrations Vibrational Frequencies vibrations x247x
Vibrational Intensities  220 
Zero-point energies x247x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   132  
Dipole dipole  144 
Quadrupole quadrupole  142 
Polarizability polarizability  130 
Other results Spin   237  
Number of basis functions   4  
Diagnostics   0  
Conformations   1