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

All data (experiment and calculated) in the CCCBDB for LiB (Lithium boride)

Other names
Lithium monoboride;

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   514  
Energy 298.15K   10  
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   515  
HOMO-LUMO Energies HOMO energies   429  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  510  
Internal Coordinates bond lengths bond angles  510 
Products of moments of inertia moments of inertia  502 
Rotational Constants rotational constants  510 
Point Group  516 
Vibrations Vibrational Frequencies vibrations  510 
Vibrational Intensities  429 
Zero-point energies  510 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   283  
Dipole dipole  359 
Quadrupole quadrupole  313 
Polarizability polarizability  266 
Other results Spin   515  
Number of basis functions   33  
Diagnostics   0  
Conformations   1