Table 3.
Structure | Calculated energy (Hartree) | Added small molecules | Adjusted energy (Hartree) | Relative energy (kJ/mol) |
---|---|---|---|---|
1 | −13.6629 | urea and water | − 15.9521 | 0 |
2 | −14.8816 | 2 water | −15.9376 | 38.0 |
3 | −14.3532 | 3 water | −15.9373 | 38.9 |
4 | −14.3315 | 3 water and one H+ | −15.8951 | 150 |
5 | −14.3150 | 3 water | −15.8991 | 139 |
6 | −13.6828 | ammonia and 3 water | −15.8981 | 142 |
7 | −13.6629 | ammonia and carbamic acid | −15.9505 | −33.9 |
8 | −13.6629 | 2 ammonia and carbon dioxide | −15.9451 | 18.3 |