Research Article

Stable Occupancy of Hydrogen Molecules in H 2 Clathrate Hydrates and H 2 + THF Clathrate Hydrates Determined by Ab Initio Calculations

Table 1

Binding energies (J/moL) without structure optimization and ZPE corrections.

Basis setSystems
1H2(s) + 4H2(L)2H2(s) + 4H2(L)1H2(s) + THF(L)2H2(s) + THF(L)

3-21G-30278.9-47145.3-127747-144474
3-21G(2p)-61795.4-98815.5-174660-211524
3-21++G(2p)-1223303-1241974-175117-170429
6-31G-24542.8-17171.3-96947.0-89364.0
6-31G(2p)-49141.4-57388.1-132430-140480
6-31++G(2p)-35041-40207.6-124248-113331