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

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


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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   57  
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   55  
HOMO-LUMO Energies HOMO energies   52  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  52  
Internal Coordinates bond lengths bond angles  52 
Products of moments of inertia moments of inertia  49 
Rotational Constants rotational constants  50 
Point Group  56 
Vibrations Vibrational Frequencies vibrations x49x
Vibrational Intensities  46 
Zero-point energies  49 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   31  
Dipole dipole  30 
Quadrupole quadrupole  28 
Polarizability polarizability  32 
Other results Spin   0  
Number of basis functions   2  
Diagnostics   0  
Conformations   1