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 D₂O (Deuterium oxide)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		362
	Energy 298.15K		80
	Atomization Enthalpy 298.15K	x	53	x
	Atomization Enthalpy 0K	x	56	x
	Entropy (298.15K)	x	19	x
	Entropy at any temperature		19
	Integrated Heat Capacity	x	19	x
	Heat Capacity (Cp)	x	19	x
	Nuclear Repulsion Energy		320
	HOMO-LUMO Energies		303
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	282
	Internal Coordinates		281
	Products of moments of inertia	x	293	x
	Rotational Constants	x	298	x
	Point Group		325
Vibrations	Vibrational Frequencies	fun.	31	x
	Vibrational Intensities		30
	Zero-point energies	x	31	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
	Raman frequencies and intensities		5
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		199
	Dipole	x	223	x
	Quadrupole		205
	Polarizability		207
Other results	Spin		0
	Number of basis functions		5
	Conformations		1