|
8
|
1 #
|
|
|
2 # Open Babel file: qeq.txt
|
|
|
3 #
|
|
|
4 # Charge parameters for the QEq and QTPIE methods
|
|
|
5 # Used by QEqCharges and QTPIECharges, which are daughters of OBChargeModel
|
|
|
6 #
|
|
|
7 # Parameters:
|
|
|
8 #
|
|
|
9 # Elt: Element symbol
|
|
|
10 # Eneg: Atomic electronegativity (Volts)
|
|
|
11 # Hard: Atomic (chemical) hardness (Volts/e)
|
|
|
12 # Radius: screening radius (Angstrom)
|
|
|
13 # Elt Eneg Hard Radius
|
|
|
14 H 4.528 13.8904 0.8271
|
|
|
15 He 9.66 29.8400 1.7640
|
|
|
16 Li 3.006 4.7720 2.4076
|
|
|
17 Be 4.877 8.8860 1.2930
|
|
|
18 B 5.11 9.5000 1.2094
|
|
|
19 C 5.343 10.1260 1.1346
|
|
|
20 N 6.899 11.7600 0.9770
|
|
|
21 O 8.741 13.3640 0.8597
|
|
|
22 F 10.874 14.9480 0.7686
|
|
|
23 Ne 11.04 21.1000 1.4394
|
|
|
24 Na 2.843 4.5920 2.5020
|
|
|
25 Mg 3.951 7.3860 1.5555
|
|
|
26 Al 4.06 7.1800 1.6002
|
|
|
27 Si 4.168 6.9740 1.6474
|
|
|
28 P 5.463 8.0000 1.4362
|
|
|
29 S 6.928 8.9720 1.2806
|
|
|
30 Cl 8.564 9.8920 1.1615
|
|
|
31 Ar 9.465 12.7100 1.2259
|
|
|
32 K 2.421 3.8400 2.9920
|
|
|
33 Ca 3.231 5.7600 1.9947
|
|
|
34 Sc 3.395 6.1600 1.8651
|
|
|
35 Ti 3.47 6.7600 1.6996
|
|
|
36 V 3.65 6.8200 1.6846
|
|
|
37 Cr 3.415 7.7300 1.4863
|
|
|
38 Mn 3.325 8.2100 1.3994
|
|
|
39 Fe 3.76 8.2800 1.3876
|
|
|
40 Co 4.105 8.3500 1.3760
|
|
|
41 Ni 4.465 8.4100 1.3661
|
|
|
42 Cu 4.2 8.4400 1.3613
|
|
|
43 Zn 5.106 8.5700 1.3406
|
|
|
44 Ga 3.641 6.3200 1.8179
|
|
|
45 Ge 4.051 6.8760 1.6709
|
|
|
46 As 5.188 7.6180 1.5082
|
|
|
47 Se 6.428 8.2620 1.3906
|
|
|
48 Br 7.79 8.8500 1.2982
|
|
|
49 Kr 8.505 11.4300 1.0268
|
|
|
50 Rb 2.331 3.6920 3.1119
|
|
|
51 Sr 3.024 4.8800 2.3544
|
|
|
52 Y 3.83 5.6200 2.0444
|
|
|
53 Zr 3.4 7.1000 1.6182
|
|
|
54 Nb 3.55 6.7600 1.6996
|
|
|
55 Mo 3.465 7.5100 1.5299
|
|
|
56 Tc 3.29 7.9800 1.4398
|
|
|
57 Ru 3.575 8.0300 1.4308
|
|
|
58 Rh 3.975 8.0100 1.4344
|
|
|
59 Pd 4.32 8.0000 1.4362
|
|
|
60 Ag 4.436 6.2680 1.8330
|
|
|
61 Cd 5.034 7.9140 1.4518
|
|
|
62 In 3.506 5.7920 1.9836
|
|
|
63 Sn 3.987 6.2480 1.8389
|
|
|
64 Sb 4.899 6.6840 1.7189
|
|
|
65 Te 5.816 7.0520 1.6292
|
|
|
66 I 6.822 7.5240 1.5270
|
|
|
67 Xe 7.595 9.9500 1.1547
|
|
|
68 Cs 2.183 3.4220 3.3575
|
|
|
69 Ba 2.814 4.7920 2.3976
|
|
|
70 La 2.8355 5.4830 2.0954
|
|
|
71 Ce 2.774 5.3840 2.1340
|
|
|
72 Pr 2.858 5.1280 2.2405
|
|
|
73 Nd 2.8685 5.2410 2.1922
|
|
|
74 Pm 2.881 5.3460 2.1491
|
|
|
75 Sm 2.9115 5.4390 2.1124
|
|
|
76 Eu 2.8785 5.5750 2.0609
|
|
|
77 Gd 3.1665 5.9490 1.9313
|
|
|
78 Tb 3.018 5.6680 2.0270
|
|
|
79 Dy 3.0555 5.7430 2.0006
|
|
|
80 Ho 3.127 5.7820 1.9871
|
|
|
81 Er 3.1865 5.8290 1.9711
|
|
|
82 Tm 3.2514 5.8658 1.9587
|
|
|
83 Yb 3.2889 5.9300 1.9375
|
|
|
84 Lu 2.9629 4.9258 2.3325
|
|
|
85 Hf 3.7 6.8000 1.6896
|
|
|
86 Ta 5.1 5.7000 2.0157
|
|
|
87 W 4.63 6.6200 1.7355
|
|
|
88 Re 3.96 7.8400 1.4655
|
|
|
89 Os 5.14 7.2600 1.5825
|
|
|
90 Ir 5 8.0000 1.4362
|
|
|
91 Pt 4.79 8.8600 1.2968
|
|
|
92 Au 4.894 5.1720 2.2214
|
|
|
93 Hg 6.27 8.3200 1.3809
|
|
|
94 Tl 3.2 5.8000 1.9809
|
|
|
95 Pb3 3.9 7.0600 1.6274
|
|
|
96 Bi 4.69 7.4800 1.5360
|
|
|
97 Po 4.21 8.4200 1.3645
|
|
|
98 At 4.75 9.5000 1.2094
|
|
|
99 Rn 5.37 10.7400 1.0698
|
|
|
100 Fr 2 4.0000 2.8723
|
|
|
101 Ra 2.843 4.8680 2.3602
|
|
|
102 Ac 2.835 5.6700 2.0263
|
|
|
103 Th 3.175 5.8100 1.9775
|
|
|
104 Pa 2.985 5.8100 1.9775
|
|
|
105 U 3.341 5.7060 2.0135
|
|
|
106 Np 3.549 5.4340 2.1143
|
|
|
107 Pu 3.243 5.6380 2.0378
|
|
|
108 Am 2.9895 6.0070 1.9126
|
|
|
109 Cm 2.8315 6.3790 1.8011
|
|
|
110 Bk 3.1935 6.0710 1.8925
|
|
|
111 Cf 3.197 6.2020 1.8525
|
|
|
112 Es 3.333 6.1780 1.8597
|
|
|
113 Fm 3.4 6.2000 1.8531
|
|
|
114 Md 3.47 6.2200 1.8471
|
|
|
115 No 3.475 6.3500 1.8093
|
|
|
116 Lr 3.5 6.4000 1.7952
|
