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

All data (experiment and calculated) in the CCCBDB for NaF- (sodium fluoride 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   253  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  165 
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   246  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  232  
Internal Coordinates bond lengths bond angles  232 
Products of moments of inertia moments of inertia  239 
Rotational Constants rotational constants  245 
Point Group  247 
Vibrations Vibrational Frequencies vibrations  245 
Vibrational Intensities  228 
Zero-point energies  245 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  145 
Quadrupole quadrupole  143 
Polarizability polarizability  140 
Other results Spin   236  
Number of basis functions   5  
Diagnostics   1  
Conformations   1