Table 1. Input parameters and prediction results.
| Reaction | Step 2 |
Step 3 |
Calculation time c | ||
| E tol (kcal mol–1) | No. intermediates a | Δ | (NV, NE) b | ||
| Claisen ester condensation | 20.0 | 113 → 66 | 6 | (32, 376) → (14, 35) | 55 m 3 s (53 m 57 s + 1 m 6 s) d |
| Cobalt-catalyzed hydroformylation | 20.0 | 239 → 224 | 6 | (54, 403) → (39, 104) | 56 m 2 s (53 m 35 s + 2 m 27 s) d |
aBefore and after screening with Etol.
bNumber of vertices (NV) and edges (NE) after extraction of minimal reaction network.
cIntel(R) Xeon(R) CPU E5-2690 v2@2.90 GHz (16 cores).
dTime taken in Step 2 + Step 3.