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

All data (experiment and calculated) in the CCCBDB for MgCl₂ (Magnesium dichloride)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		211
	Energy 298.15K		195
	Atomization Enthalpy 298.15K	x	189	x
	Atomization Enthalpy 0K	x	192	x
	Entropy (298.15K)	x	177	x
	Entropy at any temperature		177
	Integrated Heat Capacity	x	177	x
	Heat Capacity (Cp)	x	177	x
	Nuclear Repulsion Energy		187
	HOMO-LUMO Energies		180
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	181
	Internal Coordinates	x	181	x
	Products of moments of inertia		184
	Rotational Constants		187
	Point Group		189
Vibrations	Vibrational Frequencies	x	187	x
	Vibrational Intensities		181
	Zero-point energies	x	187	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		175
	Dipole		129
	Quadrupole		127
	Polarizability		130
Other results	Spin		0
	Number of basis functions		23
	Diagnostics		4
	Conformations		1