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

All data (experiment and calculated) in the CCCBDB for ONNO (NO 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   120  
Energy 298.15K   87  
Atomization Enthalpy 298.15K  77 
Atomization Enthalpy 0K  76 
Entropy (298.15K) entropy  75 
Entropy at any temperature   75  
Integrated Heat Capacity integrated heat capacity  75 
Heat Capacity (Cp) Heat capacity  75 
Nuclear Repulsion Energy   119  
HOMO-LUMO Energies HOMO energies   91  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x108  
Internal Coordinates bond lengths bond angles x107x
Products of moments of inertia moments of inertia x111x
Rotational Constants rotational constants x115x
Point Group  120 
Vibrations Vibrational Frequencies vibrations  113 
Vibrational Intensities  99 
Zero-point energies  113 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   71  
Dipole dipole  73 
Quadrupole quadrupole  71 
Polarizability polarizability  73 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   3 x