annotate CADDSuite-1.1/data/OpenBabel/qeq.txt @ 6:decca54699e3

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author marcel
date Thu, 12 Jan 2012 11:07:03 -0500
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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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62 In 3.506 5.7920 1.9836
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66 I 6.822 7.5240 1.5270
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68 Cs 2.183 3.4220 3.3575
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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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86 Ta 5.1 5.7000 2.0157
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88 Re 3.96 7.8400 1.4655
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90 Ir 5 8.0000 1.4362
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92 Au 4.894 5.1720 2.2214
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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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108 Am 2.9895 6.0070 1.9126
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109 Cm 2.8315 6.3790 1.8011
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116 Lr 3.5 6.4000 1.7952