return to home page

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

All data (experiment and calculated) in the CCCBDB for Li2- (lithium dimer anion)

INChI
InChI=1S/2Li/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   249  
Energy 298.15K   233  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  205 
Entropy (298.15K) entropy  218 
Entropy at any temperature   218  
Integrated Heat Capacity integrated heat capacity  218 
Heat Capacity (Cp) Heat capacity  218 
Nuclear Repulsion Energy   245  
HOMO-LUMO Energies HOMO energies   245  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  231  
Internal Coordinates bond lengths bond angles  231 
Products of moments of inertia moments of inertia  238 
Rotational Constants rotational constants  245 
Point Group  246 
Vibrations Vibrational Frequencies vibrations  246 
Vibrational Intensities  227 
Zero-point energies  246 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole  144 
Quadrupole quadrupole  144 
Polarizability polarizability  141 
Other results Spin   231  
Number of basis functions   33  
Diagnostics   1  
Conformations   1