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:
10.1021/jp0476996
Published on Web 06/12/2004
angles θeq(deg) Kθ(kJ mol-1rad-2) C1 C2 C4 C6 C12 C18 source
NA/C*-C*-H*b 110.7 156.6 6 10 18 26 50 74 OPLS (butane)
NA/C*-C*-C*b 112.7 418.4 4 3 5 11 17 OPLS (butane)
H*-C*-H* 107.8 138.1 6 4 9 11 17 23 OPLS (butane)
instead of
angles θeq(deg) Kθ(kJ mol-1rad-2) C1 C2 C4 C6 C12 C18 source
NA/C*-C*-H*b 110.7 313.2 6 10 18 26 50 74 OPLS (butane)
NA/C*-C*-C*b 112.7 209.2 4 3 5 11 17 OPLS (butane)
H*-C*-H* 107.8 276.1 6 4 9 11 17 23 OPLS (butane)
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 0 0 0.519 6 5 5 5 5 5 this work
CR-NA-C1-H1 0 0 0 6 5 5 5 5 5 this work
CW-NA-C1-C2/E -7.154 6.106 0.794 1 1 1 1 1 this work
CR-NA-C1-C2/E -5.269 0 0 1 1 1 1 1 this work
NA-C1-C2-CS/T -7.480 3.164 -1.203 1 1 1 1 this work
NA-C1-C2/E-HC 0 0 0 3 2 2 2 2 this work
C*-C*-C*-H* 0 0 1.531 9 17 39 63 OPLS (butane)
H*-C*-C*-H* 0 0 1.331 6 14 22 48 72 OPLS (butane)
C*-C*-C*-C* 7.28 -0.657 1.167 1 3 9 15 OPLS (butane)
instead of
dihedrals V1(kJ mol-1) V2(kJ mol-1) V3(kJ mol-1) C1 C2 C4 C6 C12 C18 source
CW-NA-C1-H1 0 0 0.55 6 5 5 5 5 5 this work
CR-NA-C1-H1 0 0 0 6 5 5 5 5 5 this work
CW-NA-C1-C2/E -5.76 4.43 0.877 1 1 1 1 1 this work
CR-NA-C1-C2/E -3.23 0 0 1 1 1 1 1 this work
NA-C1-C2-CS/T 0.738 -0.681 1.02 1 1 1 1 this work
NA-C1-C2/E-HC 0 0 0 3 2 2 2 2 this work
C*-C*-C*-H* 0 0 1.531 9 17 39 63 OPLS (butane)
H*-C*-C*-H* 0 0 1.331 6 14 22 48 72 OPLS (butane)
C*-C*-C*-C* 0.728 -0.657 1.167 1 3 9 15 OPLS (butane)
11250 J. Phys. Chem. B, Vol. 108, No. 30, 2004
Additions and Corrections
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