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fragment.ff
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# fragment.ff, version 2024/11/08
# 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
N2000 1.0 3.8756
ch 1.0 3.4533
Na 1.0 0.0
Li 1.0 0.0
# 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
no3 -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
meoh 0.0 1.5667
etoh 0.0 1.5459
urea 0.0 4.2041
nmp 0.0 3.7301
actn 0.0 2.6009
ch3cooh 0.0 4.0667
me2o 0.0 1.2190
h2o 0.0 2.0430
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
c1c1pyrr fsi 4.358
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
N1111 oac 3.995
N2000 no3 3.453 0.20
P1111 cl 3.453
P1111 oac 3.855
P1111 fsi 4.226
P1111 ntf2 4.422 0.56
ch cl 3.499 0.35
Na fsi 2.815
Li fsi 2.548
# 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
c2c1im h2o 3.736
c1c1pyrr C4H10 4.429 0.67
c1c1pyrr dme 5.023 0.59
c2py C4H10 3.761 0.76
N1111 C4H10 4.453 0.60
N1111 urea 3.368
N1111 ch3cooh 4.480
N1111 actn 4.672
N1111 meoh 4.030
P1111 C4H10 4.426 0.63
P1111 c6h12 5.667
P1111 tol 4.467
P1111 bz 4.467
P1111 ch3cooh 4.418
P1111 me2o 4.093 0.58
P1111 meoh 4.051
N1110 C4H10 4.403
ch meoh 4.015
Na dme 2.245
Li dme 1.737
Na C4H10 3.506
Li C4H10 3.133
# 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 br 3.501
C4H10 oac 4.273
C4H10 otf 3.960
C4H10 pf6 4.279
C4H10 fsi 4.556
c6h12 oac 5.311
tol oac 5.221
meoh cl 3.165
meoh br 3.340
meoh oac 3.567
urea cl 3.718
actn cl 3.937
ch3cooh cl 3.737
ch3cooh br 3.944
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
bz br 4.792
me2o ntf2 4.519 0.75
h2o ntf2 3.867
h2o oac 3.132
# neutral-neutral
C4H10 C4H10 4.170 0.94
C4H10 tol 3.618 0.90
C4H10 dmso 3.822 0.79
C4H10 dme 3.663 0.93
C4H10 an 3.880 0.87
C4H10 bz 3.618
C4H10 c6h12 5.125
c6h12 c6h12 6.062
C4H10 ch3cooh 3.501
C4H10 urea 3.344
C4H10 meoh 3.691
C4H10 actn 3.522
C4H10 me2o 3.943 0.90
tol tol 6.383
dmso dmso 3.912 0.70
dmso tol 4.183 0.75
meoh meoh 4.905
meoh urea 3.428
meoh ch3cooh 3.537
meoh actn 3.363
urea urea 4.317
ch3cooh ch3cooh 4.221
ch3cooh actn 3.396
dme dme 3.856 0.89
an an 3.403 0.69
bz bz 3.800 0.95
bz nmp 5.010 0.89
nmp nmp 3.518 0.79
me2o me2o 3.976 0.82
h2o h2o 2.780