Table 2. Fit of QMPFF to QM for various types of data in training set.
Number of cases
|
rms error
|
Percent error
|
||
---|---|---|---|---|
Property fitted | QMPFF | MMFF | ||
Polarizability, Å3 | 132 | 0.44 | 2.7 | — |
Dipole moment, Debye | 110 | 0.29 | 12.5 | 30.0 |
Quadrupole moment, Buckingham | 128 | 2.20 | 11.9 | 30.0 |
Random dimer energies, kcal/mol | 5,093 | 0.27 | 22.0 | 44.0 |
Optimized dimer energies, kcal/mol | 81 | 0.95 | 13.7 | 18.7 |
Optimized dimer geometry, Å | 81 | 0.10 | 3.3 | 5.0 |
Detailed data on molecular properties of dimers are given in Tables 5-7.