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

All data (experiment and calculated) in the CCCBDB for DS (Mercapto-d)

Other names

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   306  
Energy 298.15K   210  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K x211x
Entropy (298.15K) entropy x194x
Entropy at any temperature   194  
Integrated Heat Capacity integrated heat capacity x194x
Heat Capacity (Cp) Heat capacity x194x
Nuclear Repulsion Energy   270  
HOMO-LUMO Energies HOMO energies   266  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x253  
Internal Coordinates bond lengths bond angles x253x
Products of moments of inertia moments of inertia x246x
Rotational Constants rotational constants x251x
Point Group  254 
Vibrations Vibrational Frequencies vibrations x247x
Vibrational Intensities  221 
Zero-point energies x247x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   180  
Dipole dipole x165x
Quadrupole quadrupole  105 
Polarizability polarizability  145 
Other results Spin   183  
Number of basis functions   4  
Diagnostics   6  
Conformations   1