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

Table 2

Binding energies (J/moL) without ZPE corrections.

Basis set	Systems
	1H2(s) + 4H2(L)	2H2(s) + 4H2(L)	1H2(s) + THF(L)	2H2(s) + THF(L)
3-21G	$-109127$	$-94444.7$	$-401789$	$-413397$
3-21G(2p)	$-177224$	$-173833$	$-462004$	$-492146$
3-21++G(2p)	$-68053.5$	$-67814.3$	$-364911$	$-364378$
6-31G	$-33163.7$	$-15373.6$	$-239359$	$-229933$
6-31G(2p)	$-86029.8$	$-78640.6$	$-298451$	$-303645$
6-31++G(2p)	$-43176.3$	$-38384.7$	$-270762$	$-264164$