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

All data (experiment and calculated) in the CCCBDB for H₂OH₂O (water dimer)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K
	Enthalpy 0K
	Energy 0K		189
	Energy 298.15K		173
	Atomization Enthalpy 298.15K		88
	Atomization Enthalpy 0K		91
	Entropy (298.15K)		108
	Entropy at any temperature		108
	Integrated Heat Capacity		108
	Heat Capacity (Cp)		108
	Nuclear Repulsion Energy		126
	HOMO-LUMO Energies		74
	Barriers to Internal Rotation		0
Geometries	Cartesians		120
	Internal Coordinates	x	120	x
	Products of moments of inertia		122
	Rotational Constants		126
	Point Group		127
Vibrations	Vibrational Frequencies	x	123	x
	Vibrational Intensities		113
	Zero-point energies	x	123	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		3
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		69
	Dipole		90
	Quadrupole		79
	Polarizability		93
Other results	Spin		0
	Number of basis functions		16
	Diagnostics		3
	Conformations		1