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UB3LYP/CHARMM barriers (endothermicities) in kcal/mol at snapX-based optimized geometries (R1/B1 first column, R1/B2 otherwise).
| Asp297 | R1/B1 | R1/B2 | R1p/B2 | R1’/B2 | R1’p/B2 | R2/B2 | R2s/B2 |
|---|---|---|---|---|---|---|---|
| deprotonated | 16.7 (8.3) | 16.3 (4.1) | 16.9 (4.4) | 19.0 (4.6) | 19.9 (4.9) | 18.8 (4.6) | 19.7 (5.0) |
| protonated | 16.9 (10.1) | 16.7 (6.1) | 16.9 (6.1) | 19.3 (6.8) | 19.7 (6.9) | 18.7 (6.5) | 19.1 (6.4) |
