return to home page

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

All data (experiment and calculated) in the CCCBDB for NaF+ (sodium fluoride cation)

INChI
InChI=1S/FH.Na/h1H;/q;+2/p-1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   240  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  167 
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   233  
HOMO-LUMO Energies HOMO energies   232  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  218  
Internal Coordinates bond lengths bond angles  218 
Products of moments of inertia moments of inertia  230 
Rotational Constants rotational constants  235 
Point Group  234 
Vibrations Vibrational Frequencies vibrations  232 
Vibrational Intensities  216 
Zero-point energies  232 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole  136 
Quadrupole quadrupole  136 
Polarizability polarizability  137 
Other results Spin   233  
Number of basis functions   31  
Diagnostics   1  
Conformations   1