-
Figure 1. Core algorithm flowchart of JAX-ReaxFF.
-
Figure 2. The MAE and RMSE of ωB97M-V and M06-2X for each reaction in methane combustion (rxn01 to rxn11).
-
Figure 3. Potential energies along the IRC paths are presented for ReaxFF and XYGJ-OS/cc-pVTZ. Geometries along the IRC paths were calculated at the B3LYP/6-31G
$ ^* $ level of theory. The energies presented are relative to those of reactants. (a) rxn05: hydrogen transfer reaction involving formaldehyde; (b) rxn18: cracking reaction of n-pentyl; (c) rxn24: ring-closure reaction of the C4H5 carbon chain. -
Figure 4. Diagrams of each energy term of the ReaxFF potential function calculated along the IRC path of rxn18: (a) Ebond, (b) Eval, (c) Eangle, (d) Epen, (e) Etorsion, (f) Econj, (g) EvdWaals, (h) ECoulomb, (i) Echarge.
-
Figure 5. A flexible scan of the reaction rxn01 was performed using Gaussian software at the B3LYP/6-31G* level to obtain the molecular structures of the PES, and the energies were calculated using the following methods: (a) XYGJ-OS/cc-pVTZ, (b) CHO2016, (c) CHO2008, (d) CHO-lg, and (e) ReaxFF-optimized.
Figure
5 ,Table
3 个