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

All data (experiment and calculated) in the CCCBDB for CO3-2 (carbonate)


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   210  
Energy 298.15K   63  
Atomization Enthalpy 298.15K  41 
Atomization Enthalpy 0K  90 
Entropy (298.15K) entropy  51 
Entropy at any temperature   51  
Integrated Heat Capacity integrated heat capacity  51 
Heat Capacity (Cp) Heat capacity  51 
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  191  
Internal Coordinates bond lengths bond angles  191 
Products of moments of inertia moments of inertia  72 
Rotational Constants rotational constants  75 
Point Group  201 
Vibrations Vibrational Frequencies vibrations  199 
Vibrational Intensities  193 
Zero-point energies  199 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   110  
Dipole dipole  121 
Quadrupole quadrupole  120 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   0  
Conformations   1