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

All data (experiment and calculated) in the CCCBDB for H2O2+ (Hydrogen peroxide 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   713  
Energy 298.15K   18  
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   713  
HOMO-LUMO Energies HOMO energies   637  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  711  
Internal Coordinates bond lengths bond angles  711 
Products of moments of inertia moments of inertia  688 
Rotational Constants rotational constants  702 
Point Group  714 
Vibrations Vibrational Frequencies vibrations  701 
Vibrational Intensities  629 
Zero-point energies  701 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   390  
Dipole dipole  466 
Quadrupole quadrupole  432 
Polarizability polarizability  368 
Other results Spin   708  
Number of basis functions   62  
Diagnostics   0  
Conformations   2 x