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

All data (experiment and calculated) in the CCCBDB for HO2+ (Hydroperoxy 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   528  
Energy 298.15K   10  
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   522  
HOMO-LUMO Energies HOMO energies   517  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  521  
Internal Coordinates bond lengths bond angles  521 
Products of moments of inertia moments of inertia  507 
Rotational Constants rotational constants  519 
Point Group  523 
Vibrations Vibrational Frequencies vibrations  533 
Vibrational Intensities  471 
Zero-point energies  533 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   260  
Electrostatics Atom charges   282  
Dipole dipole  357 
Quadrupole quadrupole  325 
Polarizability polarizability  263 
Other results Spin   261  
Number of basis functions   31  
Diagnostics   1  
Conformations   2 x