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

All data (experiment and calculated) in the CCCBDB for TiO2 (Titanium dioxide)

INChI
InChI=1S/2O.Ti

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   49  
Energy 298.15K   1  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K  36 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   47  
HOMO-LUMO Energies HOMO energies   44  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  44  
Internal Coordinates bond lengths bond angles  44 
Products of moments of inertia moments of inertia  41 
Rotational Constants rotational constants  42 
Point Group  48 
Vibrations Vibrational Frequencies vibrations x42x
Vibrational Intensities  39 
Zero-point energies  42 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   26  
Dipole dipole  26 
Quadrupole quadrupole  26 
Polarizability polarizability  27 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   0  
Conformations   1