11250 J. Phys. Chem. B, Vol. 108, No. 30, 2004
Additions and Corrections
ADDITIONS AND CORRECTIONS
2004, Volume 104B Jose´ N. Canongia Lopes,* Johnny Deschamps, and Agı´lio A. H. Pa´ dua: Modeling Ionic Liquids Using a Systematic All-Atom Force Field Page 2038. In Table 3, the following entries should be corrected as shown in bold:
angles b
NA/C*-C*-H* NA/C*-C*-C* b H*-C*-H*
θeq (deg)
Kθ (kJ mol-1 rad-2)
C1
C2
C4
C6
C12
C18
source
110.7 112.7 107.8
156.6 418.4 138.1
6 6
10 4 4
18 3 9
26 5 11
50 11 17
74 17 23
OPLS (butane) OPLS (butane) OPLS (butane)
θeq (deg)
Kθ (kJ mol-1 rad-2)
C1
C2
C4
C6
C12
C18
source
110.7 112.7 107.8
313.2 209.2 276.1
6
10 4 4
18 3 9
26 5 11
50 11 17
74 17 23
OPLS (butane) OPLS (butane) OPLS (butane)
instead of
angles b
NA/C*-C*-H* NA/C*-C*-C* b H*-C*-H*
6
and
dihedrals
V1 (kJ mol-1)
V2 (kJ mol-1)
V3 (kJ mol-1)
C1
C2
C4
C6
C12
C18
source
CW-NA-C1-H1 CR-NA-C1-H1 CW-NA-C1-C2/E CR-NA-C1-C2/E NA-C1-C2-CS/T NA-C1-C2/E-HC C*-C*-C*-H* H*-C*-C*-H* C*-C*-C*-C*
0 0 -7.154 -5.269 -7.480 0 0 0 7.28
0 0 6.106 0 3.164 0 0 0 -0.657
0.519 0 0.794 0 -1.203 0 1.531 1.331 1.167
6 6
5 5 1 1
5 5 1 1 1 2 9 14 1
5 5 1 1 1 2 17 22 3
5 5 1 1 1 2 39 48 9
5 5 1 1 1 2 63 72 15
this work this work this work this work this work this work OPLS (butane) OPLS (butane) OPLS (butane)
dihedrals
V1 (kJ mol-1)
V2 (kJ mol-1)
V3 (kJ mol-1)
C1
C2
C4
C6
C12
C18
source
CW-NA-C1-H1 CR-NA-C1-H1 CW-NA-C1-C2/E CR-NA-C1-C2/E NA-C1-C2-CS/T NA-C1-C2/E-HC C*-C*-C*-H* H*-C*-C*-H* C*-C*-C*-C*
0 0 -5.76 -3.23 0.738 0 0 0 0.728
0 0 4.43 0 -0.681 0 0 0 -0.657
0.55 0 0.877 0 1.02 0 1.531 1.331 1.167
6 6
5 5 1 1
5 5 1 1 1 2 9 14 1
5 5 1 1 1 2 17 22 3
5 5 1 1 1 2 39 48 9
5 5 1 1 1 2 63 72 15
this work this work this work this work this work this work OPLS (butane) OPLS (butane) OPLS (butane)
3 6
instead of
10.1021/jp0476996 Published on Web 06/12/2004
3 6
