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| Structure | ΔE (kJ mol−1) | ZPE (kJ mol−1) | BSSE (kJ mol−1) | ΔEBSSE+ZPEa (kJ mol−1) | ΔEBSSE+ZPE (ref.) (kJ mol−1) |
|---|---|---|---|---|---|
| H-bond (a) | −44.90 | 2.54 | 3.22 | −39.14 | −46.97 (ref. 31); −50.30 (ref. 54) |
| H-bond (b) | −42.94 | 2.73 | 3.30 | −36.91 |
Corrected by basis set superposition error (BSSE) and zero-point vibrational energy (ZPE).
