Modeling Ionic Liquids Using a Systematic All ... - ACS Publications

José N. Canongia Lopes*, Johnny Deschamps, and Agílio A. H. Pádua ...... Laura Katharina Scarbath-Evers , Patricia A. Hunt , Barbara Kirchner , Dou...
0 downloads 0 Views 9KB Size
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