return to home page

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

All data (experiment and calculated) in the CCCBDB for LiH+ (lithium hydride cation)

INChI
InChI=1S/Li.H/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   270  
Energy 298.15K   255  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  236 
Entropy at any temperature   236  
Integrated Heat Capacity integrated heat capacity  236 
Heat Capacity (Cp) Heat capacity  236 
Nuclear Repulsion Energy   264  
HOMO-LUMO Energies HOMO energies   260  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  249  
Internal Coordinates bond lengths bond angles  249 
Products of moments of inertia moments of inertia  257 
Rotational Constants rotational constants  264 
Point Group  265 
Vibrations Vibrational Frequencies vibrations  265 
Vibrational Intensities  234 
Zero-point energies  265 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  145 
Quadrupole quadrupole  145 
Polarizability polarizability  145 
Other results Spin   248  
Number of basis functions   35  
Diagnostics   1  
Conformations   1