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 Mg₂ (Magnesium diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		443
	Energy 298.15K		422
	Atomization Enthalpy 298.15K	x	25	x
	Atomization Enthalpy 0K	x	26	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		419
	HOMO-LUMO Energies		365
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	403
	Internal Coordinates	x	402	x
	Products of moments of inertia	x	401	x
	Rotational Constants	x	409	x
	Point Group		427
Vibrations	Vibrational Frequencies	fun. har.	408	x
	Vibrational Intensities		512
	Zero-point energies	x	408	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		238
	Dipole	x	286	x
	Quadrupole		248
	Polarizability		289
Other results	Spin		0
	Number of basis functions		41
	Conformations		1