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 Ne₂⁺ (Neon diatomic cation)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		485
	Energy 298.15K		460
	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		482
	HOMO-LUMO Energies		397
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	484
	Internal Coordinates	x	484	x
	Products of moments of inertia	x	465	x
	Rotational Constants	x	471	x
	Point Group		486
Vibrations	Vibrational Frequencies	fun. har.	467	x
	Vibrational Intensities		396
	Zero-point energies	x	467	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		279
	Dipole		354
	Quadrupole		297
	Polarizability		272
Other results	Spin		485
	Number of basis functions		54
	Conformations		1