Table 4.
Number of steps of translations (and total number of function and gradient calls in parentheses) of saddle searches using different preconditioned variants of superlinearly converging dimer method. Convergence threshold was eV Å−1 for all cases.
| System (# of atoms) | ID | Exp | FF/GAFF | FF/LFF |
|---|---|---|---|---|
| HCCH ↔ CCH2 (4) | 20 (79) | 17 (67) | 14 (55) | 32 (124) |
| H2 CO ↔ H2 + CO (4) | 24 (94) | 19 (73) | 18 (69) | 18 (70) |
| CH3 O− ↔ CH2 OH− (5) | 18 (69) | 18 (70) | 14 (55) | 22 (82) |
| vinyl alcohol ↔ acetaldehyde (7) | 58 (227) | 62 (245) | 39 (154) | 46 (179) |
| ring opening of cyclopropyl (8) | 52 (205) | 51 (199) | 31 (121) | 35 (137) |
| ring opening of bicyclo[1.1.0] butane TS 1 (10) | 87 (332) | 77 (291) | 56 (207) | 52 (191) |
| ring opening of bicyclo[1.1.0] butane TS 2 (10) | 66 (259) | 72 (282) | 35 (135) | 33 (127) |
| dimethyl-phosphate + OH− TS 1 (15) | 395 (1541) | 361 (1425) | 127 (504) | 123 (489) |
| dimethyl-phosphate + OH− TS 2 (15) | 355 (1379) | 329 (1302) | 172 (683) | 159 (631) |
| tyrosine + H2O (27) | 531 (2120) | 396 (1574) | 147 (583) | 185 (728) |