Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite/data/OpenBabel/UFF.prm @ 7:5b29b679ee6d

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Uploaded Version 0.95
author marcel
date Tue, 12 Jul 2011 10:29:49 -0400
parents bac3c274238f
children
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1 #
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2 # Open Babel file: UFF.prm
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3 #
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4 # Force field parameters for UFF, the Universal Force Field
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5 # Used by OBForceField and OBUFFForceField
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6 #
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7 # J. Am. Chem. Soc. (1992) 114(25) p. 10024-10035.
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8 # The parameters in this file are taken from the UFF implementation in RDKit
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9 # http://rdkit.org/
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10 #
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11 # Atom typing rules are based on UFF published atom descriptions
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12 # atom [SMARTS] [atomtype] [description]
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13 # These must be sorted according to the element and complexity
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14 # of the type rule (i.e., generic rules first, more specific rules later)
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15 #
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16 # Parameters follow later
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17 # param Atom r1 theta0 x1 D1 zeta Z1 Vi Uj Xi Hard Radius
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18
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19 atom [#1] H_ Generic hydrogen
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20 atom [#1D2] H_b Bridging hydrogen
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21 atom [#2] He4+4 Helium
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22 atom [#3] Li Lithium
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23 atom [#4] Be3+2 Generic Be
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24 atom [#5] B_2 Trigonal planar boron
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25 atom [#5D4] B_3 Tetrahedral boron
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26 atom [#6] C_3 Generic sp3 C
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27 atom [C^2] C_2 sp2 non-aromatic C
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28 atom [C^1] C_1 sp hybridized C
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29 atom [c] C_R aromatic C
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30 atom [#7] N_3 Generic sp3 N
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31 atom [N^2] N_2 sp2 non-aromatic N
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32 atom [N^1] N_1 sp hybridized N
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33 atom [n] N_R aromatic N
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34 atom [#8] O_3 generic, sp3 hybridized O
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35 atom [#8][#14] O_3_z sp3 hybridized O for zeolites
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36 atom [O^2] O_2 sp2 hybridized O
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37 atom [O^1] O_1 sp hybridized O
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38 atom [o] O_R aromatic O
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39 atom [#9] F_ generic F
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40 atom [#10] Ne4+4
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41 atom [#11] Na
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42 atom [#12] Mg3+2
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43 atom [#13] Al3
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44 atom [#14] Si3
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45 #atom [#15] P_3+q Organometallic phosphine ligands
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46 atom [#15] P_3+3 generic phosphorus
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47 atom [#15D5] P_3+5 formal charge +5
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48 atom [#16] S_3+2 generic S
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49 atom [#16+4] S_3+4 S+4 ( SO2 )
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50 atom [#16+6] S_3+6 S+6 ( SO3 / H2SO4 )
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51 atom [S^2] S_2 non-aromatic sp2 S
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52 atom [s] S_R aromatic S
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53 atom [#17] Cl
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54 atom [#18] Ar4+4
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55 atom [#19] K_
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56 atom [#20] Ca6+2
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57 atom [#21] Sc3+3
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58 atom [#22] Ti6+4 generic Ti (6-valent)
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59 atom [#22D3] Ti3+4
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60 atom [#23] V_3+5
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61 atom [#24] Cr6+3
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62 atom [#25] Mn6+2
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63 atom [#26] Fe6+2 generic Fe (6-valent)
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64 atom [#26D3] Fe3+2
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65 atom [#27] Co6+3
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66 atom [#28] Ni4+2
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67 atom [#29] Cu3+1
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68 atom [#30] Zn3+2
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69 atom [#31] Ga3+3
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70 atom [#32] Ge3
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71 atom [#33] As3+3
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72 atom [#34] Se3+2
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73 atom [#35] Br
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74 atom [#36] Kr4+4
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75 atom [#37] Rb
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76 atom [#38] Sr6+2
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77 atom [#39] Y_3+3
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78 atom [#40] Zr3+4
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79 atom [#41] Nb3+5
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80 atom [#42] Mo6+6 generic Mo (6-valent)
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81 atom [#42D3] Mo3+6 trivalent Mo
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82 atom [#43] Tc6+5
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83 atom [#44] Ru6+2
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84 atom [#45] Rh6+3
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85 atom [#46] Pd4+2
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86 atom [#47] Ag1+1
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87 atom [#48] Cd3+2
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88 atom [#49] In3+3
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89 atom [#50] Sn3
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90 atom [#51] Sb3+3
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91 atom [#52] Te3+2
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92 atom [#53] I_
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93 atom [#54] Xe4+4
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94 atom [#55] Cs
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95 atom [#56] Ba6+2
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96 atom [#57] La3+3
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97 atom [#58] Ce6+3
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98 atom [#59] Pr6+3
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99 atom [#60] Nd6+3
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100 atom [#61] Pm6+3
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101 atom [#62] Sm6+3
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102 atom [#63] Eu6+3
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103 atom [#64] Gd6+3
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104 atom [#65] Tb6+3
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105 atom [#66] Dy6+3
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106 atom [#67] Ho6+3
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107 atom [#68] Er6+3
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108 atom [#69] Tm6+3
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109 atom [#70] Yb6+3
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110 atom [#71] Lu6+3
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111 atom [#72] Hf3+4
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112 atom [#73] Ta3+5
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113 atom [#74] W_6+6 generic W (6-valent)
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114 atom [#74D3+4] W_3+4
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115 atom [#74D3+6] W_3+6
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116 atom [#75] Re6+5 generic Re (6-valent)
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117 atom [#75D3] Re3+7 trivalent Re
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118 atom [#76] Os6+6
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119 atom [#77] Ir6+3
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120 atom [#78] Pt4+2
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121 atom [#79] Au4+3
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122 atom [#80] Hg1+2
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123 atom [#81] Tl3+3
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124 atom [#82] Pb3
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125 atom [#83] Bi3+3
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126 atom [#84] Po3+2
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127 atom [#85] At
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128 atom [#86] Rn4+4
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129 atom [#87] Fr
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130 atom [#88] Ra6+2
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131 atom [#89] Ac6+3
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132 atom [#90] Th6+4
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133 atom [#91] Pa6+4
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134 atom [#92] U_6+4
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135 atom [#93] Np6+4
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136 atom [#94] Pu6+4
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137 atom [#95] Am6+4
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138 atom [#96] Cm6+3
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139 atom [#97] Bk6+3
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140 atom [#98] Cf6+3
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141 atom [#99] Es6+3
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142 atom [#100] Fm6+3
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143 atom [#101] Md6+3
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144 atom [#102] No6+3
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145 atom [#103] Lw6+3
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146
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147 # Atom r1 theta0 x1 D1 zeta Z1 Vi Uj Xi Hard Radius
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148 param H_ 0.354 180 2.886 0.044 12 0.712 0 0 4.528 6.9452 0.371
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149 param H_b 0.46 83.5 2.886 0.044 12 0.712 0 0 4.528 6.9452 0.371
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150 param He4+4 0.849 90 2.362 0.056 15.24 0.098 0 0 9.66 14.92 1.3
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151 param Li 1.336 180 2.451 0.025 12 1.026 0 2 3.006 2.386 1.557
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152 param Be3+2 1.074 109.47 2.745 0.085 12 1.565 0 2 4.877 4.443 1.24
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153 param B_3 0.838 109.47 4.083 0.18 12.052 1.755 0 2 5.11 4.75 0.822
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marcel
parents:
diff changeset
154 param B_2 0.828 120 4.083 0.18 12.052 1.755 0 2 5.11 4.75 0.822
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
155 param C_3 0.757 109.47 3.851 0.105 12.73 1.912 2.119 2 5.343 5.063 0.759
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
156 param C_R 0.729 120 3.851 0.105 12.73 1.912 0 2 5.343 5.063 0.759
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
157 param C_2 0.732 120 3.851 0.105 12.73 1.912 0 2 5.343 5.063 0.759
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
158 param C_1 0.706 180 3.851 0.105 12.73 1.912 0 2 5.343 5.063 0.759
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
159 param N_3 0.7 106.7 3.66 0.069 13.407 2.544 0.45 2 6.899 5.88 0.715
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
160 param N_R 0.699 120 3.66 0.069 13.407 2.544 0 2 6.899 5.88 0.715
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
161 param N_2 0.685 111.2 3.66 0.069 13.407 2.544 0 2 6.899 5.88 0.715
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
162 param N_1 0.656 180 3.66 0.069 13.407 2.544 0 2 6.899 5.88 0.715
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
163 param O_3 0.658 104.51 3.5 0.06 14.085 2.3 0.018 2 8.741 6.682 0.669
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
164 param O_3_z 0.528 146 3.5 0.06 14.085 2.3 0.018 2 8.741 6.682 0.669
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
165 param O_R 0.68 110 3.5 0.06 14.085 2.3 0 2 8.741 6.682 0.669
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
166 param O_2 0.634 120 3.5 0.06 14.085 2.3 0 2 8.741 6.682 0.669
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
167 param O_1 0.639 180 3.5 0.06 14.085 2.3 0 2 8.741 6.682 0.669
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
168 param F_ 0.668 180 3.364 0.05 14.762 1.735 0 2 10.874 7.474 0.706
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
169 param Ne4+4 0.92 90 3.243 0.042 15.44 0.194 0 2 11.04 10.55 1.768
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
170 param Na 1.539 180 2.983 0.03 12 1.081 0 1.25 2.843 2.296 2.085
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
171 param Mg3+2 1.421 109.47 3.021 0.111 12 1.787 0 1.25 3.951 3.693 1.5
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
172 param Al3 1.244 109.47 4.499 0.505 11.278 1.792 0 1.25 4.06 3.59 1.201
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
173 param Si3 1.117 109.47 4.295 0.402 12.175 2.323 1.225 1.25 4.168 3.487 1.176
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
174 param P_3+3 1.101 93.8 4.147 0.305 13.072 2.863 2.4 1.25 5.463 4 1.102
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
175 param P_3+5 1.056 109.47 4.147 0.305 13.072 2.863 2.4 1.25 5.463 4 1.102
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
176 param P_3+q 1.056 109.47 4.147 0.305 13.072 2.863 2.4 1.25 5.463 4 1.102
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
177 param S_3+2 1.064 92.1 4.035 0.274 13.969 2.703 0.484 1.25 6.928 4.486 1.047
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
178 param S_3+4 1.049 103.2 4.035 0.274 13.969 2.703 0.484 1.25 6.928 4.486 1.047
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
179 param S_3+6 1.027 109.47 4.035 0.274 13.969 2.703 0.484 1.25 6.928 4.486 1.047
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
180 param S_R 1.077 92.2 4.035 0.274 13.969 2.703 0 1.25 6.928 4.486 1.047
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
181 param S_2 0.854 120 4.035 0.274 13.969 2.703 0 1.25 6.928 4.486 1.047
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
182 param Cl 1.044 180 3.947 0.227 14.866 2.348 0 1.25 8.564 4.946 0.994
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
183 param Ar4+4 1.032 90 3.868 0.185 15.763 0.3 0 1.25 9.465 6.355 2.108
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
184 param K_ 1.953 180 3.812 0.035 12 1.165 0 0.7 2.421 1.92 2.586
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
185 param Ca6+2 1.761 90 3.399 0.238 12 2.141 0 0.7 3.231 2.88 2
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
186 param Sc3+3 1.513 109.47 3.295 0.019 12 2.592 0 0.7 3.395 3.08 1.75
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
187 param Ti3+4 1.412 109.47 3.175 0.017 12 2.659 0 0.7 3.47 3.38 1.607
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
188 param Ti6+4 1.412 90 3.175 0.017 12 2.659 0 0.7 3.47 3.38 1.607
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
189 param V_3+5 1.402 109.47 3.144 0.016 12 2.679 0 0.7 3.65 3.41 1.47
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
190 param Cr6+3 1.345 90 3.023 0.015 12 2.463 0 0.7 3.415 3.865 1.402
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
191 param Mn6+2 1.382 90 2.961 0.013 12 2.43 0 0.7 3.325 4.105 1.533
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
192 param Fe3+2 1.27 109.47 2.912 0.013 12 2.43 0 0.7 3.76 4.14 1.393
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
193 param Fe6+2 1.335 90 2.912 0.013 12 2.43 0 0.7 3.76 4.14 1.393
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
194 param Co6+3 1.241 90 2.872 0.014 12 2.43 0 0.7 4.105 4.175 1.406
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
195 param Ni4+2 1.164 90 2.834 0.015 12 2.43 0 0.7 4.465 4.205 1.398
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
196 param Cu3+1 1.302 109.47 3.495 0.005 12 1.756 0 0.7 4.2 4.22 1.434
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
197 param Zn3+2 1.193 109.47 2.763 0.124 12 1.308 0 0.7 5.106 4.285 1.4
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
198 param Ga3+3 1.26 109.47 4.383 0.415 11 1.821 0 0.7 3.641 3.16 1.211
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
199 param Ge3 1.197 109.47 4.28 0.379 12 2.789 0.701 0.7 4.051 3.438 1.189
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
200 param As3+3 1.211 92.1 4.23 0.309 13 2.864 1.5 0.7 5.188 3.809 1.204
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
201 param Se3+2 1.19 90.6 4.205 0.291 14 2.764 0.335 0.7 6.428 4.131 1.224
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
202 param Br 1.192 180 4.189 0.251 15 2.519 0 0.7 7.79 4.425 1.141
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
203 param Kr4+4 1.147 90 4.141 0.22 16 0.452 0 0.7 8.505 5.715 2.27
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
204 param Rb 2.26 180 4.114 0.04 12 1.592 0 0.2 2.331 1.846 2.77
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
205 param Sr6+2 2.052 90 3.641 0.235 12 2.449 0 0.2 3.024 2.44 2.415
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
206 param Y_3+3 1.698 109.47 3.345 0.072 12 3.257 0 0.2 3.83 2.81 1.998
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
207 param Zr3+4 1.564 109.47 3.124 0.069 12 3.667 0 0.2 3.4 3.55 1.758
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
208 param Nb3+5 1.473 109.47 3.165 0.059 12 3.618 0 0.2 3.55 3.38 1.603
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
209 param Mo6+6 1.467 90 3.052 0.056 12 3.4 0 0.2 3.465 3.755 1.53
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
210 param Mo3+6 1.484 109.47 3.052 0.056 12 3.4 0 0.2 3.465 3.755 1.53
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
211 param Tc6+5 1.322 90 2.998 0.048 12 3.4 0 0.2 3.29 3.99 1.5
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
212 param Ru6+2 1.478 90 2.963 0.056 12 3.4 0 0.2 3.575 4.015 1.5
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
213 param Rh6+3 1.332 90 2.929 0.053 12 3.5 0 0.2 3.975 4.005 1.509
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
214 param Pd4+2 1.338 90 2.899 0.048 12 3.21 0 0.2 4.32 4 1.544
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
215 param Ag1+1 1.386 180 3.148 0.036 12 1.956 0 0.2 4.436 3.134 1.622
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
216 param Cd3+2 1.403 109.47 2.848 0.228 12 1.65 0 0.2 5.034 3.957 1.6
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
217 param In3+3 1.459 109.47 4.463 0.599 11 2.07 0 0.2 3.506 2.896 1.404
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
218 param Sn3 1.398 109.47 4.392 0.567 12 2.961 0.199 0.2 3.987 3.124 1.354
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
219 param Sb3+3 1.407 91.6 4.42 0.449 13 2.704 1.1 0.2 4.899 3.342 1.404
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
220 param Te3+2 1.386 90.25 4.47 0.398 14 2.882 0.3 0.2 5.816 3.526 1.38
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
221 param I_ 1.382 180 4.5 0.339 15 2.65 0 0.2 6.822 3.762 1.333
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
222 param Xe4+4 1.267 90 4.404 0.332 12 0.556 0 0.2 7.595 4.975 2.459
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
223 param Cs 2.57 180 4.517 0.045 12 1.573 0 0.1 2.183 1.711 2.984
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
224 param Ba6+2 2.277 90 3.703 0.364 12 2.727 0 0.1 2.814 2.396 2.442
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
225 param La3+3 1.943 109.47 3.522 0.017 12 3.3 0 0.1 2.8355 2.7415 2.071
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
226 param Ce6+3 1.841 90 3.556 0.013 12 3.3 0 0.1 2.774 2.692 1.925
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
227 param Pr6+3 1.823 90 3.606 0.01 12 3.3 0 0.1 2.858 2.564 2.007
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
228 param Nd6+3 1.816 90 3.575 0.01 12 3.3 0 0.1 2.8685 2.6205 2.007
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
229 param Pm6+3 1.801 90 3.547 0.009 12 3.3 0 0.1 2.881 2.673 2
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
230 param Sm6+3 1.78 90 3.52 0.008 12 3.3 0 0.1 2.9115 2.7195 1.978
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
231 param Eu6+3 1.771 90 3.493 0.008 12 3.3 0 0.1 2.8785 2.7875 2.227
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
232 param Gd6+3 1.735 90 3.368 0.009 12 3.3 0 0.1 3.1665 2.9745 1.968
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
233 param Tb6+3 1.732 90 3.451 0.007 12 3.3 0 0.1 3.018 2.834 1.954
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
234 param Dy6+3 1.71 90 3.428 0.007 12 3.3 0 0.1 3.0555 2.8715 1.934
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
235 param Ho6+3 1.696 90 3.409 0.007 12 3.416 0 0.1 3.127 2.891 1.925
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
236 param Er6+3 1.673 90 3.391 0.007 12 3.3 0 0.1 3.1865 2.9145 1.915
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
237 param Tm6+3 1.66 90 3.374 0.006 12 3.3 0 0.1 3.2514 2.9329 2
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
238 param Yb6+3 1.637 90 3.355 0.228 12 2.618 0 0.1 3.2889 2.965 2.158
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
239 param Lu6+3 1.671 90 3.64 0.041 12 3.271 0 0.1 2.9629 2.4629 1.896
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
240 param Hf3+4 1.611 109.47 3.141 0.072 12 3.921 0 0.1 3.7 3.4 1.759
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
241 param Ta3+5 1.511 109.47 3.17 0.081 12 4.075 0 0.1 5.1 2.85 1.605
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
242 param W_6+6 1.392 90 3.069 0.067 12 3.7 0 0.1 4.63 3.31 1.538
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
243 param W_3+4 1.526 109.47 3.069 0.067 12 3.7 0 0.1 4.63 3.31 1.538
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
244 param W_3+6 1.38 109.47 3.069 0.067 12 3.7 0 0.1 4.63 3.31 1.538
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
245 param Re6+5 1.372 90 2.954 0.066 12 3.7 0 0.1 3.96 3.92 1.6
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
246 param Re3+7 1.314 109.47 2.954 0.066 12 3.7 0 0.1 3.96 3.92 1.6
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
247 param Os6+6 1.372 90 3.12 0.037 12 3.7 0 0.1 5.14 3.63 1.7
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
248 param Ir6+3 1.371 90 2.84 0.073 12 3.731 0 0.1 5 4 1.866
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
249 param Pt4+2 1.364 90 2.754 0.08 12 3.382 0 0.1 4.79 4.43 1.557
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
250 param Au4+3 1.262 90 3.293 0.039 12 2.625 0 0.1 4.894 2.586 1.618
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
251 param Hg1+2 1.34 180 2.705 0.385 12 1.75 0 0.1 6.27 4.16 1.6
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
252 param Tl3+3 1.518 120 4.347 0.68 11 2.068 0 0.1 3.2 2.9 1.53
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
253 param Pb3 1.459 109.47 4.297 0.663 12 2.846 0.1 0.1 3.9 3.53 1.444
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
254 param Bi3+3 1.512 90 4.37 0.518 13 2.47 1 0.1 4.69 3.74 1.514
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
255 param Po3+2 1.5 90 4.709 0.325 14 2.33 0.3 0.1 4.21 4.21 1.48
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
256 param At 1.545 180 4.75 0.284 15 2.24 0 0.1 4.75 4.75 1.47
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
257 param Rn4+4 1.42 90 4.765 0.248 16 0.583 0 0.1 5.37 5.37 2.2
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
258 param Fr 2.88 180 4.9 0.05 12 1.847 0 0 2 2 2.3
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
259 param Ra6+2 2.512 90 3.677 0.404 12 2.92 0 0 2.843 2.434 2.2
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
260 param Ac6+3 1.983 90 3.478 0.033 12 3.9 0 0 2.835 2.835 2.108
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
261 param Th6+4 1.721 90 3.396 0.026 12 4.202 0 0 3.175 2.905 2.018
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
262 param Pa6+4 1.711 90 3.424 0.022 12 3.9 0 0 2.985 2.905 1.8
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
263 param U_6+4 1.684 90 3.395 0.022 12 3.9 0 0 3.341 2.853 1.713
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
264 param Np6+4 1.666 90 3.424 0.019 12 3.9 0 0 3.549 2.717 1.8
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
265 param Pu6+4 1.657 90 3.424 0.016 12 3.9 0 0 3.243 2.819 1.84
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
266 param Am6+4 1.66 90 3.381 0.014 12 3.9 0 0 2.9895 3.0035 1.942
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
267 param Cm6+3 1.801 90 3.326 0.013 12 3.9 0 0 2.8315 3.1895 1.9
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
268 param Bk6+3 1.761 90 3.339 0.013 12 3.9 0 0 3.1935 3.0355 1.9
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
269 param Cf6+3 1.75 90 3.313 0.013 12 3.9 0 0 3.197 3.101 1.9
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
270 param Es6+3 1.724 90 3.299 0.012 12 3.9 0 0 3.333 3.089 1.9
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
271 param Fm6+3 1.712 90 3.286 0.012 12 3.9 0 0 3.4 3.1 1.9
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
272 param Md6+3 1.689 90 3.274 0.011 12 3.9 0 0 3.47 3.11 1.9
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
273 param No6+3 1.679 90 3.248 0.011 12 3.9 0 0 3.475 3.175 1.9
bac3c274238f Migrated tool version 0.93 from old tool shed archive to new tool shed repository
marcel
parents:
diff changeset
274 param Lw6+3 1.698 90 3.236 0.011 12 3.9 0 0 3.5 3.2 1.9