[Kalzium] branches/KDE/3.5/kdeedu/kalzium/src/data
Carsten Niehaus
cniehaus at gmx.de
Tue Aug 23 12:32:42 CEST 2005
SVN commit 452421 by cniehaus:
* I took the time to control some values in data.xml and found many wrong values. For example, more than once the value for the covalent radius was asigned to the atomic radius and vice versa... As the dataset is the most important/biggest value of Kalzium I will go through the complete dataset, starting with Hydrogen (H). It would be nice if somebody else would start from the last element so that we'll meet in the middle...
CCMAIL:kalzium at kde.org
M +56 -56 data.xml
--- branches/KDE/3.5/kdeedu/kalzium/src/data/data.xml #452420:452421
@@ -89,9 +89,9 @@
<energy>54.417</energy>
</ionisationenergy>
<radius>
- <covalent>128</covalent>
- <atomic>167</atomic>
- <vdw>182</vdw>
+ <covalent>32</covalent>
+ <atomic>31</atomic>
+ <vdw>140</vdw>
</radius>
<orbits>1s2</orbits>
<oxydation>0</oxydation>
@@ -328,9 +328,9 @@
<energy>29.602</energy>
</ionisationenergy>
<radius>
- <covalent>71</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>75</covalent>
+ <atomic>65</atomic>
+ <vdw>155</vdw>
<ionic charge="+5">13</ionic>
</radius>
<orbits>1s2 2s2 2p3</orbits>
@@ -376,9 +376,9 @@
<energy>35.116</energy>
</ionisationenergy>
<radius>
- <covalent>60.4</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>73</covalent>
+ <atomic>60</atomic>
+ <vdw>152</vdw>
<ionic charge="-2">146</ionic>
</radius>
<orbits>1s2 2s2 2p4</orbits>
@@ -429,8 +429,8 @@
</ionisationenergy>
<radius>
<covalent>70.9</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <atomic>50</atomic>
+ <vdw>147</vdw>
</radius>
<orbits>1s2 2s2 2p5</orbits>
<oxydation>-1</oxydation>
@@ -490,9 +490,9 @@
<energy>40.962</energy>
</ionisationenergy>
<radius>
- <covalent>150</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>69</covalent>
+ <atomic>38</atomic>
+ <vdw>154</vdw>
</radius>
<orbits>1s2 2s2 2p6</orbits>
<oxydation>0</oxydation>
@@ -538,8 +538,8 @@
</ionisationenergy>
<radius>
<covalent>153.7</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <atomic>180</atomic>
+ <vdw>227</vdw>
</radius>
<orbits>1s2 2s2 2p6 3s1</orbits>
<oxydation>+1</oxydation>
@@ -587,9 +587,9 @@
<energy>80.1</energy>
</ionisationenergy>
<radius>
- <covalent>160</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>130</covalent>
+ <atomic>150</atomic>
+ <vdw>173</vdw>
</radius>
<orbits>1s2 2s2 2p6 3s2</orbits>
<oxydation>+2</oxydation>
@@ -634,8 +634,8 @@
<energy>28.4</energy>
</ionisationenergy>
<radius>
- <covalent>143.1</covalent>
- <atomic></atomic>
+ <covalent>118</covalent>
+ <atomic>125</atomic>
<vdw></vdw>
</radius>
<orbits>1s2 2s2 2p6 3s2 3p1</orbits>
@@ -1839,8 +1839,8 @@
<energy>4.177 </energy>
</ionisationenergy>
<radius>
- <covalent>247.5</covalent>
- <atomic></atomic>
+ <covalent>211</covalent>
+ <atomic>235</atomic>
<vdw></vdw>
</radius>
<orbits>Kr 5s1</orbits>
@@ -2250,8 +2250,8 @@
<energy>7.46 </energy>
</ionisationenergy>
<radius>
- <covalent>134.5</covalent>
- <atomic></atomic>
+ <covalent>135</covalent>
+ <atomic>134.5</atomic>
<vdw></vdw>
</radius>
<orbits>Kr 4d8 5s1</orbits>
@@ -2296,9 +2296,9 @@
<energy>8.34 </energy>
</ionisationenergy>
<radius>
- <covalent>137.6</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>131</covalent>
+ <atomic>140</atomic>
+ <vdw>163</vdw>
</radius>
<orbits>Kr 4d10</orbits>
<oxydation>+2.+4</oxydation>
@@ -2344,9 +2344,9 @@
<energy>7.576 </energy>
</ionisationenergy>
<radius>
- <covalent>144.4</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>153</covalent>
+ <atomic>160</atomic>
+ <vdw>172</vdw>
</radius>
<orbits>Kr 4d10 5s1</orbits>
<oxydation>+1.(+2.+3)</oxydation>
@@ -2390,8 +2390,8 @@
</ionisationenergy>
<radius>
<covalent>148.9</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <atomic>155</atomic>
+ <vdw>158</vdw>
</radius>
<orbits>Kr 4d10 5s2</orbits>
<oxydation>+2</oxydation>
@@ -2448,9 +2448,9 @@
<energy>28.0</energy>
</ionisationenergy>
<radius>
- <covalent>162.6</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>144</covalent>
+ <atomic>155</atomic>
+ <vdw>193</vdw>
</radius>
<orbits>Kr 4d10 5s2 5p1</orbits>
<oxydation>+3.(+1.+2)</oxydation>
@@ -2502,8 +2502,8 @@
</ionisationenergy>
<radius>
<covalent>140.5</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <atomic>145</atomic>
+ <vdw>217</vdw>
</radius>
<orbits>Kr 4d10 5s2 5p2</orbits>
<oxydation>+2.+4</oxydation>
@@ -2560,8 +2560,8 @@
<energy>8.641 </energy>
</ionisationenergy>
<radius>
- <covalent>145</covalent>
- <atomic></atomic>
+ <covalent>138</covalent>
+ <atomic>145</atomic>
<vdw></vdw>
<ionic charge="+5">62</ionic>
</radius>
@@ -2609,9 +2609,9 @@
<energy>9.009 </energy>
</ionisationenergy>
<radius>
- <covalent>143.2</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent>135</covalent>
+ <atomic>140</atomic>
+ <vdw>206</vdw>
<ionic charge="-2">222</ionic>
</radius>
<orbits>Kr 4d10 5s2 5p4</orbits>
@@ -2663,8 +2663,8 @@
</ionisationenergy>
<radius>
<covalent>133.1</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <atomic>140</atomic>
+ <vdw>198</vdw>
</radius>
<orbits>Kr 4d10 5s2 5p5</orbits>
<isotopes>
@@ -2708,9 +2708,9 @@
<energy>12.130 </energy>
</ionisationenergy>
<radius>
- <covalent>218</covalent>
+ <covalent>130</covalent>
<atomic></atomic>
- <vdw></vdw>
+ <vdw>216</vdw>
</radius>
<orbits>Kr 4d10 5s2 5p6</orbits>
<oxydation>+4.(+2.+6)</oxydation>
@@ -3931,8 +3931,8 @@
<energy>10.748 </energy>
</ionisationenergy>
<radius>
- <covalent></covalent>
- <atomic></atomic>
+ <covalent>145</covalent>
+ <atomic>120</atomic>
<vdw></vdw>
</radius>
<orbits>Xe 4f14 5d10 6s2 6p6</orbits>
@@ -4058,8 +4058,8 @@
<isotope alphapercentage="" alphadecay="" betapluspercentage="" betaplusdecay="" betaminuspercentage="100.0" betaminusdecay="0.27" ecpercentage="" ecdecay="" spin="0+" magmoment="" halflife="1338" halflifeformat="seconds" weight="234.036593" neutron="144" percentage="" />
</isotopes>
<radius>
- <covalent>179.8</covalent>
- <atomic></atomic>
+ <covalent></covalent>
+ <atomic>179.8</atomic>
<vdw></vdw>
</radius>
<oxydation>+3.+4</oxydation>
@@ -4085,8 +4085,8 @@
<boilingpoint>4300</boilingpoint>
<density>15.37</density>
<radius>
- <covalent>180.6</covalent>
- <atomic></atomic>
+ <covalent></covalent>
+ <atomic>180.6</atomic>
<vdw></vdw>
<ionic charge="+4">98</ionic>
<ionic charge="+5">89</ionic>
@@ -4132,9 +4132,9 @@
<isotope alphapercentage="" alphadecay="" betapluspercentage="" betaplusdecay="" betaminuspercentage="100.0" betaminusdecay="0.5" ecpercentage="" ecdecay="" spin="0+" magmoment="" halflife="50760" halflifeformat="seconds" weight="240.05659" neutron="148" percentage="" />
</isotopes>
<radius>
- <covalent>138.5</covalent>
- <atomic></atomic>
- <vdw></vdw>
+ <covalent></covalent>
+ <atomic>175</atomic>
+ <vdw>186</vdw>
<ionic charge="+4">97</ionic>
<ionic charge="+6">80</ionic>
</radius>
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