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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   188  
Energy 298.15K   6  
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   186  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  186  
Internal Coordinates bond lengths bond angles  186 
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  176 
Point Group  187 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  159 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   104  
Dipole dipole  104 
Quadrupole quadrupole  104 
Polarizability polarizability  105 
Other results Spin   0  
Number of basis functions   18  
Diagnostics   0  
Conformations   2 x