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

All data (experiment and calculated) in the CCCBDB for H2O+ (water cation)

INChI
InChI=1S/H2O/h1H2/q+1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   238  
Energy 298.15K   222  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  207 
Entropy at any temperature   207  
Integrated Heat Capacity integrated heat capacity  207 
Heat Capacity (Cp) Heat capacity  207 
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  220  
Internal Coordinates bond lengths bond angles  220 
Products of moments of inertia moments of inertia  226 
Rotational Constants rotational constants  233 
Point Group  234 
Vibrations Vibrational Frequencies vibrations x234x
Vibrational Intensities  212 
Zero-point energies x234x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   123  
Dipole dipole  128 
Quadrupole quadrupole  128 
Polarizability polarizability  128 
Other results Spin   220  
Number of basis functions   34  
Diagnostics   1  
Conformations   1