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

All data (experiment and calculated) in the CCCBDB for S2+ (sulfur dimer 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   308  
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   303  
HOMO-LUMO Energies HOMO energies   291  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x291  
Internal Coordinates bond lengths bond angles x291x
Products of moments of inertia moments of inertia  282 
Rotational Constants rotational constants  290 
Point Group  304 
Vibrations Vibrational Frequencies vibrations x290x
Vibrational Intensities  279 
Zero-point energies x290x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  137 
Quadrupole quadrupole  164 
Polarizability polarizability  166 
Other results Spin   301  
Number of basis functions   10  
Diagnostics   1  
Conformations   1