I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for NaLi (lithium sodium)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		282
	Energy 298.15K		263
	Atomization Enthalpy 298.15K	x	207	x
	Atomization Enthalpy 0K	x	234	x
	Entropy (298.15K)		241
	Entropy at any temperature		241
	Integrated Heat Capacity		241
	Heat Capacity (Cp)		241
	Nuclear Repulsion Energy		274
	HOMO-LUMO Energies		274
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	258
	Internal Coordinates	x	258	x
	Products of moments of inertia	x	269	x
	Rotational Constants	x	274	x
	Point Group		275
Vibrations	Vibrational Frequencies	x	273	x
	Vibrational Intensities		241
	Zero-point energies	x	273	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		142
	Dipole	x	153	x
	Quadrupole		158
	Polarizability	x	153	x
Other results	Spin		11
	Number of basis functions		32
	Diagnostics		1
	Conformations		1