TABLE 2.
Energies for reactants, transition state, and products of reaction, activation energies (Ea), and reaction energies (Er), divided by regions
| Model | Ea | Er | Reactants | Transition state | Products |
|---|---|---|---|---|---|
| E-S | 20.2 | 8.1 | −2.421236E+06 | −2.421216E+06 | −2.4212287E+06 |
| Gas phase | 17.1 | 12.1 | −6.339234E+05 | −6.339063E+05 | −6.339113E+05 |
| Reactive region | 16.6 | 5.3 | −6.339166E+05 | −6.339000E+05 | −6.339113E+05 |
| Active site region | −1.6 | −2.6 | −1.736733E+06 | −1.736735E+06 | −1.736736E+06 |
| Surrounding region | 0.0 | −0.1 | −5.128818E+04 | −5.128783E+04 | −5.128914E+04 |
All values are in kcal/mol.