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Energy results from the calculation of the first coordination of urea.
| Structure | Calculated energy (Hartree) | Added small molecules | Adjusted energy (Hartree) | Relative energy (kJ/mol) |
|---|---|---|---|---|
| 2 (Ni1 trans) | −14.8816 | 2 water | −15.9376 | 0 |
| 2a (Ni1 cis) | −14.3368 | 3 water | −15.9209 | 82.0 |
| 2b (Ni2) | −14.8821 | 2 water | −15.9381 | 36.7 |
