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 LiAl (Lithium Aluminum)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		622
	Energy 298.15K		10
	Atomization Enthalpy 298.15K		0
	Atomization Enthalpy 0K		0
	Entropy (298.15K)		0
	Entropy at any temperature		0
	Integrated Heat Capacity		0
	Heat Capacity (Cp)		0
	Nuclear Repulsion Energy		623
	HOMO-LUMO Energies		548
	Barriers to Internal Rotation		0
Geometries	Cartesians		623
	Internal Coordinates		623
	Products of moments of inertia		615
	Rotational Constants		623
	Point Group		624
Vibrations	Vibrational Frequencies	har.	623	x
	Vibrational Intensities		548
	Zero-point energies	x	623	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
	Raman frequencies and intensities		421
Electronic States	Electronic states		0
Electrostatics	Atom charges		343
	Dipole		491
	Quadrupole		400
	Polarizability		410
Other results	Spin		0
	Number of basis functions		35
	Conformations		1