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

All data (experiment and calculated) in the CCCBDB for NaBr- (sodium bromide anion)


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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   217  
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   210  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  210  
Internal Coordinates bond lengths bond angles  210 
Products of moments of inertia moments of inertia  204 
Rotational Constants rotational constants  209 
Point Group  211 
Vibrations Vibrational Frequencies vibrations  209 
Vibrational Intensities  196 
Zero-point energies  209 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   112  
Dipole dipole  124 
Quadrupole quadrupole  122 
Polarizability polarizability  126 
Other results Spin   201  
Number of basis functions   4  
Diagnostics   0  
Conformations   1