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 Li₂ (Lithium diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		552
	Energy 298.15K		504
	Atomization Enthalpy 298.15K	x	50	x
	Atomization Enthalpy 0K	x	53	x
	Entropy (298.15K)	x	20	x
	Entropy at any temperature		20
	Integrated Heat Capacity	x	20	x
	Heat Capacity (Cp)	x	20	x
	Nuclear Repulsion Energy		504
	HOMO-LUMO Energies		500
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	497
	Internal Coordinates	x	494	x
	Products of moments of inertia	x	483	x
	Rotational Constants	x	492	x
	Point Group		512
Vibrations	Vibrational Frequencies	fun. har.	509	x
	Vibrational Intensities		613
	Zero-point energies	x	509	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		6
Electronic States	Electronic states	x	51
Electrostatics	Atom charges		111
	Dipole	x	395	x
	Quadrupole		351
	Polarizability		360
Other results	Spin		48
	Number of basis functions		90
	Conformations		1