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comparison CADDSuite-1.6/data/OpenBabel/qeq.txt @ 10:eda78e0f5df6 draft default tip

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author marcel
date Sun, 30 Nov 2014 03:46:08 -0500
parents 488032d372e1
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9:488032d372e1 10:eda78e0f5df6
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