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Relative energies (kcal/mol) for states obtained after eight reductions from the ground state of nitrogenase, using density functionals with different fractions of exact exchange.
| Structure | 0% | 10% | 15% | 20% |
|---|---|---|---|---|
| 2H− | 0.0 | 0.0 | 0.0 | 0.0 |
| H−H TS re | +16.8 | +12.4 | +9.6 | +13.1 |
| H−H TS hp | +13.9 | +16.0 | +15.2 | +17.3 |
| − H2a | –7.1 | –3.6 | –6.6 | –2.1 |
| − H2b | –3.5 | –1.9 | –4.8 | –0.7 |
| + N2 - H2b | +10.7 | +9.3 | –0.5 | –0.6 |
H2 is removed with homocitrate non-rotated.
H2 is removed with homocitrate rotated.
