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

All data (experiment and calculated) in the CCCBDB for NeH (neon hydrogen)


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   420  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   419  
HOMO-LUMO Energies HOMO energies   314  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  394  
Internal Coordinates bond lengths bond angles  394 
Products of moments of inertia moments of inertia  366 
Rotational Constants rotational constants  372 
Point Group  420 
Vibrations Vibrational Frequencies vibrations  370 
Vibrational Intensities  315 
Zero-point energies  370 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   234  
Dipole dipole  287 
Quadrupole quadrupole  259 
Polarizability polarizability  230 
Other results Spin   419  
Number of basis functions   29  
Diagnostics   0  
Conformations   1