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

All data (experiment and calculated) in the CCCBDB for H2O- (water anion)

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   251  
Energy 298.15K   12  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  209 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   247  
HOMO-LUMO Energies HOMO energies   247  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  233  
Internal Coordinates bond lengths bond angles  233 
Products of moments of inertia moments of inertia  237 
Rotational Constants rotational constants  246 
Point Group  248 
Vibrations Vibrational Frequencies vibrations  245 
Vibrational Intensities  223 
Zero-point energies  245 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   122  
Dipole dipole  134 
Quadrupole quadrupole  132 
Polarizability polarizability  135 
Other results Spin   236  
Number of basis functions   37  
Diagnostics   1  
Conformations   2 x