return to home page

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

All data (experiment and calculated) in the CCCBDB for LiBr+ (lithium bromide anion)

INChI
InChI=1S/BrH.Li/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   219  
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   215  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  214  
Internal Coordinates bond lengths bond angles  214 
Products of moments of inertia moments of inertia  206 
Rotational Constants rotational constants  213 
Point Group  216 
Vibrations Vibrational Frequencies vibrations  213 
Vibrational Intensities  200 
Zero-point energies  213 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   112  
Dipole dipole  123 
Quadrupole quadrupole  121 
Polarizability polarizability  124 
Other results Spin   213  
Number of basis functions   4  
Diagnostics   1  
Conformations   1