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 D (Deuterium atom)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		205
	Energy 298.15K		169
	Atomization Enthalpy 298.15K	x	0	x
	Atomization Enthalpy 0K	x	0	x
	Entropy (298.15K)	x	158	x
	Entropy at any temperature		158
	Integrated Heat Capacity	x	158	x
	Heat Capacity (Cp)	x	158	x
	Nuclear Repulsion Energy		34
	HOMO-LUMO Energies		1
	Barriers to Internal Rotation		0
Geometries	Cartesians		2
	Internal Coordinates		0
	Products of moments of inertia		0
	Rotational Constants		0
	Point Group		44
Vibrations	Vibrational Frequencies		0
	Vibrational Intensities		0
	Zero-point energies	x	0	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		0
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		31
	Dipole	x	36	x
	Quadrupole		33
	Polarizability		5
Other results	Spin		42
	Number of basis functions		9
	Conformations		1