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

All data (experiment and calculated) in the CCCBDB for PS- (phosphorus monosulfide anion)


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   478  
Energy 298.15K   21  
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   475  
HOMO-LUMO Energies HOMO energies   474  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  474  
Internal Coordinates bond lengths bond angles  474 
Products of moments of inertia moments of inertia  456 
Rotational Constants rotational constants  472 
Point Group  476 
Vibrations Vibrational Frequencies vibrations  472 
Vibrational Intensities  444 
Zero-point energies  472 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 237  
Electrostatics Atom charges   258  
Dipole dipole  279 
Quadrupole quadrupole  276 
Polarizability polarizability  282 
Other results Spin   237  
Number of basis functions   6  
Diagnostics   1  
Conformations   1