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

All data (experiment and calculated) in the CCCBDB for K2 (Potassium dimer)

INChI
InChI=1S/2K

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   229  
Energy 298.15K   6  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   227  
HOMO-LUMO Energies HOMO energies   227  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x227  
Internal Coordinates bond lengths bond angles x227x
Products of moments of inertia moments of inertia x221x
Rotational Constants rotational constants x227x
Point Group  228 
Vibrations Vibrational Frequencies vibrations x226x
Vibrational Intensities  226 
Zero-point energies x226x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   141  
Dipole dipole  187 
Quadrupole quadrupole  165 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   0  
Conformations   1