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

All data (experiment and calculated) in the CCCBDB for H2ONH3 (Water Ammonia Dimer)


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   177  
Energy 298.15K   147  
Atomization Enthalpy 298.15K  70 
Atomization Enthalpy 0K  71 
Entropy (298.15K) entropy  97 
Entropy at any temperature   97  
Integrated Heat Capacity integrated heat capacity  97 
Heat Capacity (Cp) Heat capacity  97 
Nuclear Repulsion Energy   127  
HOMO-LUMO Energies HOMO energies   95  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  117  
Internal Coordinates bond lengths bond angles x116x
Products of moments of inertia moments of inertia  117 
Rotational Constants rotational constants  120 
Point Group  129 
Vibrations Vibrational Frequencies vibrations  128 
Vibrational Intensities  119 
Zero-point energies  128 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   101  
Dipole dipole  103 
Quadrupole quadrupole  96 
Polarizability polarizability  87 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   4  
Conformations   1