Table 8. Mean Absolute Errors in Selected Interatomic Distances (Å) and Angles (deg) from PM7 and OMx-Dn Optimizations for the S22 Set.
method |
||||||||
---|---|---|---|---|---|---|---|---|
OM2 |
OM3 |
|||||||
subset | N | PM7 | D2 | D3 | D3T | D2 | D3 | D3T |
Selected Interatomic Distances | ||||||||
overall | 105 | 0.565 | 0.287 | 0.281 | 0.424 | 0.265 | 0.281 | 0.285 |
Selected Angles | ||||||||
overall | 14 | 10.76 | 2.47 | 2.63 | 2.60 | 1.08 | 0.86 | 0.85 |