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 LiO (lithium oxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		579
	Energy 298.15K		550
	Atomization Enthalpy 298.15K	x	27	x
	Atomization Enthalpy 0K	x	32	x
	Entropy (298.15K)	x	5	x
	Entropy at any temperature		5
	Integrated Heat Capacity	x	5	x
	Heat Capacity (Cp)	x	5	x
	Nuclear Repulsion Energy		551
	HOMO-LUMO Energies		447
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	533
	Internal Coordinates	x	532	x
	Products of moments of inertia	x	531	x
	Rotational Constants	x	541	x
	Point Group		558
Vibrations	Vibrational Frequencies	fun. har.	539	x
	Vibrational Intensities		641
	Zero-point energies	x	539	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		311
	Dipole	x	363	x
	Quadrupole		310
	Polarizability		346
Other results	Spin		551
	Number of basis functions		74
	Conformations		1