Stable Occupancy of Hydrogen Molecules in H₂ Clathrate Hydrates and H₂ + THF Clathrate Hydrates Determined by Ab Initio Calculations

Table 3

Binding energies (J/moL) with ZPE corrections.

Basis set	Systems
	1H2(s) + 4H2(L)	2H2(s) + 4H2(L)	1H2(s) + THF(L)	2H2(s) + THF(L)
3-21G	$-63530.1$	$-47193.2$	$-370272$	$-366061$
3-21G(2p)	$-131628$	$-126582$	$-430487$	$-444810$
3-21++G(2p)	$-22456.7$	$-20562.9$	$-333394$	$-317042$
6-31G	$12433.05$	$31877.86$	$-207843$	$-182597$
6-31G(2p)	$-40433$	$-31389.2$	$-266935$	$-256309$
6-31++G(2p)	$2420.452$	$8866.79$	$-239245$	$-216828$