return to home page

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

All data (experiment and calculated) in the CCCBDB for NaBe (Sodium Beryllium)

INChI
InChI=1S/Be.Na

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   338  
Energy 298.15K   4  
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   337  
HOMO-LUMO Energies HOMO energies   337  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  335  
Internal Coordinates bond lengths bond angles  335 
Products of moments of inertia moments of inertia  323 
Rotational Constants rotational constants  329 
Point Group  338 
Vibrations Vibrational Frequencies vibrations  328 
Vibrational Intensities  288 
Zero-point energies  328 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   206  
Dipole dipole  274 
Quadrupole quadrupole  243 
Polarizability polarizability  189 
Other results Spin   337  
Number of basis functions   29  
Diagnostics   0  
Conformations   1