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 D₂ (Deuterium diatomic)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		335
	Energy 298.15K		71
	Atomization Enthalpy 298.15K	x	20	x
	Atomization Enthalpy 0K	x	23	x
	Entropy (298.15K)	x	33	x
	Entropy at any temperature		33
	Integrated Heat Capacity	x	33	x
	Heat Capacity (Cp)	x	33	x
	Nuclear Repulsion Energy		287
	HOMO-LUMO Energies		306
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	267
	Internal Coordinates	x	266	x
	Products of moments of inertia	x	278	x
	Rotational Constants	x	283	x
	Point Group		293
Vibrations	Vibrational Frequencies	fun. har.	11	x
	Vibrational Intensities		11
	Zero-point energies	x	11	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		208
	Dipole	x	193	x
	Quadrupole		184
	Polarizability	x	195	x
Other results	Spin		0
	Number of basis functions		6
	Conformations		1