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annotate CADDSuite-1.5/data/OpenBabel/qeq.txt @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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1 #
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2 # Open Babel file: qeq.txt
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3 #
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4 # Charge parameters for the QEq and QTPIE methods
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5 # Used by QEqCharges and QTPIECharges, which are daughters of OBChargeModel
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6 #
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7 # Parameters:
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8 #
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9 # Elt: Element symbol
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10 # Eneg: Atomic electronegativity (Volts)
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11 # Hard: Atomic (chemical) hardness (Volts/e)
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12 # Radius: screening radius (Angstrom)
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13 # Elt Eneg Hard Radius
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14 H 4.528 13.8904 0.8271
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15 He 9.66 29.8400 1.7640
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16 Li 3.006 4.7720 2.4076
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17 Be 4.877 8.8860 1.2930
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18 B 5.11 9.5000 1.2094
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19 C 5.343 10.1260 1.1346
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20 N 6.899 11.7600 0.9770
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21 O 8.741 13.3640 0.8597
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22 F 10.874 14.9480 0.7686
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23 Ne 11.04 21.1000 1.4394
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24 Na 2.843 4.5920 2.5020
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25 Mg 3.951 7.3860 1.5555
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26 Al 4.06 7.1800 1.6002
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27 Si 4.168 6.9740 1.6474
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28 P 5.463 8.0000 1.4362
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29 S 6.928 8.9720 1.2806
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30 Cl 8.564 9.8920 1.1615
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31 Ar 9.465 12.7100 1.2259
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32 K 2.421 3.8400 2.9920
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33 Ca 3.231 5.7600 1.9947
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34 Sc 3.395 6.1600 1.8651
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35 Ti 3.47 6.7600 1.6996
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36 V 3.65 6.8200 1.6846
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37 Cr 3.415 7.7300 1.4863
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38 Mn 3.325 8.2100 1.3994
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39 Fe 3.76 8.2800 1.3876
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40 Co 4.105 8.3500 1.3760
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41 Ni 4.465 8.4100 1.3661
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42 Cu 4.2 8.4400 1.3613
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43 Zn 5.106 8.5700 1.3406
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44 Ga 3.641 6.3200 1.8179
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45 Ge 4.051 6.8760 1.6709
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46 As 5.188 7.6180 1.5082
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47 Se 6.428 8.2620 1.3906
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48 Br 7.79 8.8500 1.2982
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49 Kr 8.505 11.4300 1.0268
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50 Rb 2.331 3.6920 3.1119
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51 Sr 3.024 4.8800 2.3544
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52 Y 3.83 5.6200 2.0444
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53 Zr 3.4 7.1000 1.6182
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54 Nb 3.55 6.7600 1.6996
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55 Mo 3.465 7.5100 1.5299
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56 Tc 3.29 7.9800 1.4398
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57 Ru 3.575 8.0300 1.4308
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58 Rh 3.975 8.0100 1.4344
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59 Pd 4.32 8.0000 1.4362
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60 Ag 4.436 6.2680 1.8330
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61 Cd 5.034 7.9140 1.4518
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62 In 3.506 5.7920 1.9836
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63 Sn 3.987 6.2480 1.8389
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64 Sb 4.899 6.6840 1.7189
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65 Te 5.816 7.0520 1.6292
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66 I 6.822 7.5240 1.5270
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67 Xe 7.595 9.9500 1.1547
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68 Cs 2.183 3.4220 3.3575
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69 Ba 2.814 4.7920 2.3976
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70 La 2.8355 5.4830 2.0954
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71 Ce 2.774 5.3840 2.1340
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72 Pr 2.858 5.1280 2.2405
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73 Nd 2.8685 5.2410 2.1922
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74 Pm 2.881 5.3460 2.1491
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75 Sm 2.9115 5.4390 2.1124
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76 Eu 2.8785 5.5750 2.0609
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77 Gd 3.1665 5.9490 1.9313
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78 Tb 3.018 5.6680 2.0270
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79 Dy 3.0555 5.7430 2.0006
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80 Ho 3.127 5.7820 1.9871
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81 Er 3.1865 5.8290 1.9711
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82 Tm 3.2514 5.8658 1.9587
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83 Yb 3.2889 5.9300 1.9375
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84 Lu 2.9629 4.9258 2.3325
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85 Hf 3.7 6.8000 1.6896
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86 Ta 5.1 5.7000 2.0157
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87 W 4.63 6.6200 1.7355
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88 Re 3.96 7.8400 1.4655
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89 Os 5.14 7.2600 1.5825
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90 Ir 5 8.0000 1.4362
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91 Pt 4.79 8.8600 1.2968
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92 Au 4.894 5.1720 2.2214
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93 Hg 6.27 8.3200 1.3809
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94 Tl 3.2 5.8000 1.9809
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95 Pb3 3.9 7.0600 1.6274
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96 Bi 4.69 7.4800 1.5360
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97 Po 4.21 8.4200 1.3645
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98 At 4.75 9.5000 1.2094
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99 Rn 5.37 10.7400 1.0698
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100 Fr 2 4.0000 2.8723
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101 Ra 2.843 4.8680 2.3602
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102 Ac 2.835 5.6700 2.0263
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103 Th 3.175 5.8100 1.9775
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104 Pa 2.985 5.8100 1.9775
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105 U 3.341 5.7060 2.0135
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106 Np 3.549 5.4340 2.1143
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107 Pu 3.243 5.6380 2.0378
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108 Am 2.9895 6.0070 1.9126
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109 Cm 2.8315 6.3790 1.8011
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110 Bk 3.1935 6.0710 1.8925
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111 Cf 3.197 6.2020 1.8525
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112 Es 3.333 6.1780 1.8597
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113 Fm 3.4 6.2000 1.8531
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114 Md 3.47 6.2200 1.8471
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115 No 3.475 6.3500 1.8093
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116 Lr 3.5 6.4000 1.7952