Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for TiO₂ (Titanium dioxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K
	Energy 0K		425
	Energy 298.15K		368
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K		1
	Entropy (298.15K)	x	0	x
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		426
	HOMO-LUMO Energies		357
	Barriers to Internal Rotation		0
Geometries	Cartesians		389
	Internal Coordinates		389
	Products of moments of inertia	x	386	x
	Rotational Constants	x	389	x
	Point Group		430
Vibrations	Vibrational Frequencies	fun.	374	x
	Vibrational Intensities		387
	Zero-point energies	x	374	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		255
	Dipole	x	317	x
	Quadrupole		275
	Polarizability		307
Other results	Spin		0
	Number of basis functions		24
	Conformations		1