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

All data (experiment and calculated) in the CCCBDB for HO2- (Hydroperoxy anion)


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   274  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  246 
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   269  
HOMO-LUMO Energies HOMO energies   269  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  269  
Internal Coordinates bond lengths bond angles  269 
Products of moments of inertia moments of inertia  261 
Rotational Constants rotational constants  269 
Point Group  270 
Vibrations Vibrational Frequencies vibrations  285 
Vibrational Intensities  251 
Zero-point energies  285 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   145  
Dipole dipole  156 
Quadrupole quadrupole  154 
Polarizability polarizability  142 
Other results Spin   10  
Number of basis functions   31  
Diagnostics   1  
Conformations   1