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Relative energies (kcal/mol) for states obtained after four reductions from the ground state of nitrogenase, using density functionals with different fractions of exact exchange.
| Structure | 0% | 10% | 15% | 20% |
|---|---|---|---|---|
| C,H− | 0.0 | 0.0 | 0.0 | 0.0 |
| C,2H− | –12.0 | +7.2 | +14.7 | +22.6 |
| CH | +0.1 | –9.9 | –10.8 | –16.1 |
| CH2,H− | –23.4 | –31.7 | –34.0 | –37.4 |
| CH3 | –18.1 | –30.7 | –47.9 | –59.2 |
| C - H2 | –46.0 | –36.1 | –33.3 | –32.0 |
