Research Article
Stable Occupancy of Hydrogen Molecules in Clathrate Hydrates and + 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 | | | | | 3-21G(2p) | | | | | 3-21++G(2p) | | | | | 6-31G | | | | | 6-31G(2p) | | | | | 6-31++G(2p) | | | | |
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