return to home page

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

All data (experiment and calculated) in the CCCBDB for LiCl+ (lithium chloride cation)

INChI
InChI=1S/ClH.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   237  
Energy 298.15K   11  
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   232  
HOMO-LUMO Energies HOMO energies   230  
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  222 
Rotational Constants rotational constants  230 
Point Group  233 
Vibrations Vibrational Frequencies vibrations  229 
Vibrational Intensities  214 
Zero-point energies  229 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   120  
Dipole dipole  131 
Quadrupole quadrupole  129 
Polarizability polarizability  133 
Other results Spin   230  
Number of basis functions   5  
Diagnostics   1  
Conformations   1