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

All data (experiment and calculated) in the CCCBDB for H2+ (Hydrogen cation)

INChI
InChI=1S/H2/h1H/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   202  
Energy 298.15K   191  
Atomization Enthalpy 298.15K  145 
Atomization Enthalpy 0K  145 
Entropy (298.15K) entropy  176 
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity  176 
Heat Capacity (Cp) Heat capacity  176 
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  192 
Point Group  195 
Vibrations Vibrational Frequencies vibrations x193x
Vibrational Intensities  187 
Zero-point energies x193x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   113  
Dipole dipole  116 
Quadrupole quadrupole  115 
Polarizability polarizability  114 
Other results Spin   190  
Number of basis functions   34  
Diagnostics   0  
Conformations   1