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# fragment.ff, version 2021/05/14
# Polarisable force field for ionic liquids
# Agilio Padua <[email protected]>
# Kateryna Goloviznina <[email protected]>
#
# units: e, Å, D
MONOMERS
# name q/e mu/D
# cations
c2c1im 1.0 1.1558
c2c1c1im 1.0 1.4010
c1c1pyrr 1.0 1.6413
c2py 1.0 0.5329
N1111 1.0 0.0015
P1111 1.0 0.0015
N1110 1.0 0.8461
ch 1.0 3.4533
# anions
dca -1.0 0.8874
bf4 -1.0 0.0000
fsi -1.0 0.4245
ntf2 -1.0 4.0070
mso -1.0 3.5663
oac -1.0 3.1851
otf -1.0 4.1463
pf6 -1.0 0.0000
tfa -1.0 4.6481
cns -1.0 1.0133
ch3so4 -1.0 4.0557
ccn3 -1.0 0.0078
cl -1.0 0.0000
br -1.0 0.0000
# neutral
C4H10 0.0 0.0000
C4F10 0.0 0.0236
C6H14 0.0 0.0000
c6h12 0.0 0.0000
dme 0.0 1.2442
tol 0.0 0.2802
bz 0.0 0.0000
an 0.0 3.7467
dmso 0.0 3.8514
etoh 0.0 1.5459
nmp 0.0 3.7301
DIMERS
# m1 m2 r_COM/Å k_sapt
# cation-anion
c2c1im dca 2.935 0.61
c2c1im ntf2 4.314 0.65
c2c1im bf4 3.088 0.52
c2c1im oac 4.073 0.27
c2c1im otf 4.290 0.49
c2c1im mso 3.546 0.44
c2c1im pf6 4.183
c1c1pyrr bf4 3.724 0.46
c1c1pyrr dca 4.094 0.53
c1c1pyrr ntf2 4.725 0.54
c2py bf4 3.143 0.51
c2py ntf2 4.206 0.60
N1111 bf4 3.819 0.43
N1111 ntf2 4.576 0.55
N1111 cl 3.524
P1111 cl 3.453
P1111 oac 3.855
ch cl 3.499 0.35
# cation-neutral
c2c1im C4H10 3.613 0.76
c2c1im C6H14 3.992 0.74
c2c1im tol 3.894 0.63
c2c1im dmso 5.021 0.42
c2c1im bz 4.049 0.62
c1c1pyrr C4H10 4.429 0.67
c1c1pyrr dme 5.023 0.59
c2py C4H10 3.761 0.76
N1111 C4H10 4.453 0.60
P1111 C4H10 4.426
P1111 c6h12 5.667
P1111 tol 4.467
P1111 bz 4.467
# neutral-anion
C4H10 dca 3.542 0.69
C6H14 dca 3.608 0.61
C4H10 ntf2 4.436 0.77
C6H14 ntf2 4.117 0.77
C4H10 bf4 3.531 0.51
C6H14 bf4 3.476 0.51
C4H10 mso 3.737 0.56
C4H10 cl 3.303
C4H10 oac 4.273
C4H10 otf 3.960
C4H10 pf6 4.279
c6h12 oac 5.311
tol oac 5.221
dmso ntf2 4.355 0.69
dmso oac 3.844 0.42
dme fsi 4.583 0.73
tol mso 4.898 0.50
an ntf2 4.950 0.71
bz oac 4.879 0.37
bz otf 5.858 0.64
# neutral-neutral
C4H10 C4H10 4.170 0.94
C4H10 tol 3.618 0.90
C4H10 bz 3.618
C4H10 c6h12 5.125
c6h12 c6h12 6.062
tol tol 6.383
dmso dmso 3.912 0.70
dmso tol 4.183 0.75
dmso C4H10 3.822 0.79
dme dme 3.856 0.89
dme C4H10 3.663 0.93
an C4H10 3.880 0.87
an an 3.403 0.69
bz bz 3.800 0.95
bz nmp 5.010 0.89
nmp nmp 3.518 0.79