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

All data (experiment and calculated) in the CCCBDB for OH+ (hydoxyl 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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   508  
Energy 298.15K   228  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x213x
Entropy at any temperature   213  
Integrated Heat Capacity integrated heat capacity x213x
Heat Capacity (Cp) Heat capacity x213x
Nuclear Repulsion Energy   516  
HOMO-LUMO Energies HOMO energies   290  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x486  
Internal Coordinates bond lengths bond angles x486x
Products of moments of inertia moments of inertia x496x
Rotational Constants rotational constants x512x
Point Group  517 
Vibrations Vibrational Frequencies vibrations x512x
Vibrational Intensities  472 
Zero-point energies x512x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 267  
Electrostatics Atom charges   267  
Dipole dipole  293 
Quadrupole quadrupole  287 
Polarizability polarizability  295 
Other results Spin   231  
Number of basis functions   7  
Diagnostics   1  
Conformations   1