return to home page

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

All data (experiment and calculated) in the CCCBDB for Al2+ (aluminum dimer cation)

INChI
InChI=1S/2Al/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   231  
Energy 298.15K   208  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  203 
Entropy at any temperature   203  
Integrated Heat Capacity integrated heat capacity  203 
Heat Capacity (Cp) Heat capacity  203 
Nuclear Repulsion Energy   227  
HOMO-LUMO Energies HOMO energies   227  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  227  
Internal Coordinates bond lengths bond angles  227 
Products of moments of inertia moments of inertia  218 
Rotational Constants rotational constants  226 
Point Group  228 
Vibrations Vibrational Frequencies vibrations  226 
Vibrational Intensities  213 
Zero-point energies  226 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   118  
Dipole dipole  130 
Quadrupole quadrupole  128 
Polarizability polarizability  131 
Other results Spin   225  
Number of basis functions   6  
Diagnostics   1  
Conformations   1