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

All data (experiment and calculated) in the CCCBDB for Li2O+ (dilithium oxide cation)


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   583  
Energy 298.15K   1  
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   590  
HOMO-LUMO Energies HOMO energies   572  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  566  
Internal Coordinates bond lengths bond angles  566 
Products of moments of inertia moments of inertia  556 
Rotational Constants rotational constants  562 
Point Group  591 
Vibrations Vibrational Frequencies vibrations  578 
Vibrational Intensities  506 
Zero-point energies  578 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   330  
Dipole dipole  402 
Quadrupole quadrupole  371 
Polarizability polarizability  300 
Other results Spin   584  
Number of basis functions   31  
Diagnostics   0  
Conformations   1