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

All data (experiment and calculated) in the CCCBDB for O2+ (diatomic oxygen cation)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   638  
Energy 298.15K   202  
Atomization Enthalpy 298.15K  147 
Atomization Enthalpy 0K  147 
Entropy (298.15K) entropy x178x
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity  178 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   630  
HOMO-LUMO Energies HOMO energies   552  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x587  
Internal Coordinates bond lengths bond angles x587x
Products of moments of inertia moments of inertia x599x
Rotational Constants rotational constants x611x
Point Group  631 
Vibrations Vibrational Frequencies vibrations x624x
Vibrational Intensities  614 
Zero-point energies  624 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   363  
Dipole dipole  432 
Quadrupole quadrupole  393 
Polarizability polarizability  350 
Other results Spin   629  
Number of basis functions   61  
Diagnostics   0  
Conformations   1