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

All data (experiment and calculated) in the CCCBDB for CaCO3 (Calcium Carbonate)

INChI
InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   198  
Energy 298.15K   8  
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   196  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  196  
Internal Coordinates bond lengths bond angles  196 
Products of moments of inertia moments of inertia  181 
Rotational Constants rotational constants  186 
Point Group  197 
Vibrations Vibrational Frequencies vibrations  185 
Vibrational Intensities  168 
Zero-point energies  185 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   109  
Dipole dipole  108 
Quadrupole quadrupole  106 
Polarizability polarizability  110 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   2 x