Molecule
(kcal/mol)
Exp.
Calc.
Errora
Mg2+
−455.5
−456.3
−0.8
Li+
−123.5
−123.6
−0.1
CH3COO−
−82.2
−82.3
−0.1
CH3CONHCH3
−9.7
−9.8
−0.1
| Molecule |
| ||
| Exp. | Calc. | Errora | |
| Mg2+ | −455.5 | −456.3 | −0.8 |
| Li+ | −123.5 | −123.6 | −0.1 |
| CH3COO− | −82.2 | −82.3 | −0.1 |
| CH3CONHCH3 | −9.7 | −9.8 | −0.1 |