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 cation)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		87
	Energy 298.15K		55
	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		69
	HOMO-LUMO Energies		57
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	94
	Internal Coordinates	x	61	x
	Products of moments of inertia		53
	Rotational Constants		55
	Point Group		73
Vibrations	Vibrational Frequencies	har.	57	x
	Vibrational Intensities		213
	Zero-point energies	x	57	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	2
Electrostatics	Atom charges		40
	Dipole		61
	Quadrupole		42
	Polarizability		317
Other results	Spin		72
	Number of basis functions		90
	Conformations		1