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

All data (experiment and calculated) in the CCCBDB for NaH+ (sodium hydride cation)


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   573  
Energy 298.15K   18  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  146 
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   568  
HOMO-LUMO Energies HOMO energies   506  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  545  
Internal Coordinates bond lengths bond angles  545 
Products of moments of inertia moments of inertia  536 
Rotational Constants rotational constants  549 
Point Group  569 
Vibrations Vibrational Frequencies vibrations  548 
Vibrational Intensities  476 
Zero-point energies  548 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   307  
Dipole dipole  384 
Quadrupole quadrupole  354 
Polarizability polarizability  305 
Other results Spin   567  
Number of basis functions   55  
Diagnostics   1  
Conformations   1