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 MgH₂ (magnesium dihydride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		579
	Energy 298.15K		545
	Atomization Enthalpy 298.15K		25
	Atomization Enthalpy 0K		27
	Entropy (298.15K)		5
	Entropy at any temperature		5
	Integrated Heat Capacity		5
	Heat Capacity (Cp)		5
	Nuclear Repulsion Energy		547
	HOMO-LUMO Energies		463
	Barriers to Internal Rotation		0
Geometries	Cartesians		536
	Internal Coordinates		535
	Products of moments of inertia		537
	Rotational Constants		546
	Point Group		564
Vibrations	Vibrational Frequencies	fun.	544	x
	Vibrational Intensities		652
	Zero-point energies		544
	Vibrational scaling factors
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		309
	Dipole	x	393	x
	Quadrupole		320
	Polarizability		369
Other results	Spin		0
	Number of basis functions		33
	Conformations		1