Table 1.
Atoma | q, e | σ, Å | ε, kcal/mol |
---|---|---|---|
OPLS-AA: | |||
CA | −0.115 | 3.55 | 0.070 |
HA | 0.115 | 2.42 | 0.030 |
Fb | −0.220 | 2.85 | 0.061 |
Cl | −0.180 | 3.40 | 0.300 |
Br | −0.200 | 3.47 | 0.470 |
I | −0.100 | 3.75 | 0.600 |
CA(F) | 0.220 | 3.55 | 0.070 |
CA(Cl) | 0.180 | 3.55 | 0.070 |
CA(Br) | 0.200 | 3.55 | 0.070 |
CA(I) | 0.100 | 3.55 | 0.070 |
OPLS-AAx: | |||
Cl | −0.250 | 3.40 | 0.300 |
XC | 0.075 | 0.0 | 0.0 |
Br | −0.270 | 3.47 | 0.470 |
XB | 0.100 | 0.0 | 0.0 |
I | −0.260 | 3.75 | 0.600 |
XI | 0.110 | 0.0 | 0.0 |
CA(Cl) | 0.175 | 3.55 | 0.070 |
CA(Br) | 0.170 | 3.55 | 0.070 |
CA(I) | 0.150 | 3.55 | 0.070 |
CA is the OPLS atom type for a carbon atom in a 6-membered aromatic ring and HA is an attached hydrogen.
For difluorobenzenes, qF = −0.20; for penta- and hexa-fluorobenzenes, qF = −0.13.