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 LiO₂ (Lithium dioxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		609
	Energy 298.15K		10
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		610
	HOMO-LUMO Energies		534
	Barriers to Internal Rotation		0
Geometries	Cartesians		604
	Internal Coordinates		604
	Products of moments of inertia		596
	Rotational Constants		604
	Point Group		611
Vibrations	Vibrational Frequencies	fun.	602	x
	Vibrational Intensities		532
	Zero-point energies	x	602	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		415
Electronic States	Electronic states		0
Electrostatics	Atom charges		394
	Dipole		509
	Quadrupole		433
	Polarizability		419
Other results	Spin		610
	Number of basis functions		35
	Conformations		1