return to home page

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

All data (experiment and calculated) in the CCCBDB for Be2- (Beryllium dimer anion)

INChI
InChI=1S/2Be/q;-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   297  
Energy 298.15K   11  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  209 
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   292  
HOMO-LUMO Energies HOMO energies   292  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  275  
Internal Coordinates bond lengths bond angles  275 
Products of moments of inertia moments of inertia  283 
Rotational Constants rotational constants  291 
Point Group  293 
Vibrations Vibrational Frequencies vibrations  292 
Vibrational Intensities  257 
Zero-point energies  292 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  166 
Quadrupole quadrupole  164 
Polarizability polarizability  144 
Other results Spin   289  
Number of basis functions   35  
Diagnostics   1  
Conformations   1