return to home page

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   247  
Energy 298.15K   223  
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   242  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  229  
Internal Coordinates bond lengths bond angles  229 
Products of moments of inertia moments of inertia  234 
Rotational Constants rotational constants  242 
Point Group  243 
Vibrations Vibrational Frequencies vibrations x242x
Vibrational Intensities  220 
Zero-point energies x242x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   121  
Dipole dipole  132 
Quadrupole quadrupole  130 
Polarizability polarizability  133 
Other results Spin   231  
Number of basis functions   37  
Diagnostics   1  
Conformations   1