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<td class=xl1522846></td>
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<td class=xl2422846>X</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
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<tr height=17 style='height:12.75pt'>
<td height=17 class=xl2422846 colspan=4 style='height:12.75pt'
x:str="The following literature data is used: ">The following literature data
is used: </td>
<td class=xl1522846></td>
<td class=xl2422846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
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<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'>1a.u.=</td>
<td class=xl1522846 align=right x:num="0.52917700000000001">0.529177</td>
<td class=xl1522846>Angstrom</td>
<td class=xl1522846></td>
<td class=xl1522846>1Rydb =</td>
<td class=xl1522846 align=right x:num="13.605399999999999">13.6054</td>
<td class=xl1522846>eV</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=19 style='height:14.25pt'>
<td height=19 class=xl2422846 colspan=2 style='height:14.25pt'>Bondlength</td>
<td class=xl1522846></td>
<td class=xl1522846 colspan=2>Angstr +-0,01</td>
<td class=xl1522846></td>
<td class=xl2722846></td>
<td class=xl2722846>PI/6=30<font class=font522846><sup>O</sup></font></td>
<td class=xl2722846>PI/3=60<font class=font522846><sup>O</sup></font></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'>aromatic</td>
<td class=xl1522846></td>
<td class=xl1522846>C=C</td>
<td class=xl2522846 align=right x:num>1.39</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl2722846>cos</td>
<td class=xl2722846 align=right x:num="0.86602540378443871"
x:fmla="=COS(PI()/6)">0.866025</td>
<td class=xl2722846 align=right x:num>0.5</td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'>benzene</td>
<td class=xl1522846></td>
<td class=xl1522846>C-H</td>
<td class=xl2522846 align=right x:num>1.08</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl2722846>sin</td>
<td class=xl2722846 align=right x:num>0.5</td>
<td class=xl2722846 align=right x:num="0.86602540378443871"
x:fmla="=COS(PI()/6)">0.866025</td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl2422846 colspan=5 style='height:12.75pt'
x:str="Let the cell be cubic with side size15 Angstr ">Let the cell be cubic
with side size15 Angstr </td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl2422846 style='height:12.75pt'></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl2422846>THEN</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl2422846 colspan=4 style='height:12.75pt'>Positions of
the atoms in Angstr are</td>
<td class=xl2422846></td>
<td class=xl2422846 colspan=4>Relative positions in the unitcell are</td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt' x:str="atom N ">atom N </td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846 x:str="atom N ">atom N </td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'>as in FIG</td>
<td class=xl1522846>X (Angstr)</td>
<td class=xl1522846>Y (Angstr)</td>
<td class=xl1522846>Z all = 0</td>
<td class=xl1522846></td>
<td class=xl1522846>as in FIG</td>
<td class=xl1522846>positionX</td>
<td class=xl1522846>positionY</td>
<td class=xl1522846>Z all = 0</td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>1</td>
<td class=xl1522846 align=right x:num="1.7749999999999999"
x:fmla="=B27+D19*I19">1.775</td>
<td class=xl1522846 align=right x:num="0.93530743608719391" x:fmla="=D20*H19">0.935307</td>
<td class=xl1522846></td>
<td class=xl1522846>C</td>
<td class=xl1522846 align=right x:num>1</td>
<td class=xl1522846 align=right x:num="0.11833333333333333" x:fmla="=B26/15">0.118333</td>
<td class=xl1522846 align=right x:num="6.2353829072479591E-2" x:fmla="=C26/15">0.062354</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>2</td>
<td class=xl2522846 align=right x:num x:fmla="=D20">1.08</td>
<td class=xl1522846 align=right x:num="2.1390827473475635"
x:fmla="=C26+D19*H19">2.139083</td>
<td class=xl1522846></td>
<td class=xl1522846>C</td>
<td class=xl1522846 align=right x:num>2</td>
<td class=xl1522846 align=right x:num="7.2000000000000008E-2" x:fmla="=B27/15">0.072</td>
<td class=xl1522846 align=right x:num="0.14260551648983757" x:fmla="=C27/15">0.142606</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>3</td>
<td class=xl1522846 align=right x:num="1.7749999999999999" x:fmla="=B26">1.775</td>
<td class=xl1522846 align=right x:num="3.3428580586079333"
x:fmla="=C27+D19*H19">3.342858</td>
<td class=xl1522846></td>
<td class=xl1522846>C</td>
<td class=xl1522846 align=right x:num>3</td>
<td class=xl1522846 align=right x:num="0.11833333333333333" x:fmla="=B28/15">0.118333</td>
<td class=xl1522846 align=right x:num="0.22285720390719554" x:fmla="=C28/15">0.222857</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>4</td>
<td class=xl2522846 align=right x:num="3.165" x:fmla="=B28+D19">3.17</td>
<td class=xl1522846 align=right x:num="3.3428580586079333" x:fmla="=C28">3.342858</td>
<td class=xl1522846></td>
<td class=xl1522846>C</td>
<td class=xl1522846 align=right x:num>4</td>
<td class=xl1522846 align=right x:num="0.21099999999999999" x:fmla="=B29/15">0.211</td>
<td class=xl1522846 align=right x:num="0.22285720390719554" x:fmla="=C29/15">0.222857</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>5</td>
<td class=xl1522846 align=right x:num x:fmla="=B29+D19*H20">3.86</td>
<td class=xl1522846 align=right x:num="2.1390827473475635" x:fmla="=C27">2.139083</td>
<td class=xl1522846></td>
<td class=xl1522846>C</td>
<td class=xl1522846 align=right x:num>5</td>
<td class=xl1522846 align=right x:num="0.2573333333333333" x:fmla="=B30/15">0.257333</td>
<td class=xl1522846 align=right x:num="0.14260551648983757" x:fmla="=C30/15">0.142606</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>6</td>
<td class=xl2522846 align=right x:num="3.165" x:fmla="=B29">3.17</td>
<td class=xl1522846 align=right x:num="0.93530743608719391" x:fmla="=C26">0.935307</td>
<td class=xl1522846></td>
<td class=xl1522846>C</td>
<td class=xl1522846 align=right x:num>6</td>
<td class=xl1522846 align=right x:num="0.21099999999999999" x:fmla="=B31/15">0.211</td>
<td class=xl1522846 align=right x:num="6.2353829072479591E-2" x:fmla="=C31/15">0.062354</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>7</td>
<td class=xl1522846 align=right x:num="1.2350000000000001"
x:fmla="=B26-D20*H20">1.235</td>
<td class=xl1522846 align=right x:num>0</td>
<td class=xl1522846></td>
<td class=xl1522846>H</td>
<td class=xl1522846 align=right x:num>7</td>
<td class=xl1522846 align=right x:num="8.2333333333333328E-2" x:fmla="=B32/15">0.082333</td>
<td class=xl1522846 align=right x:num x:fmla="=C32/15">0</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>8</td>
<td class=xl1522846 align=right x:num>0</td>
<td class=xl1522846 align=right x:num="2.1390827473475635" x:fmla="=C27">2.139083</td>
<td class=xl1522846></td>
<td class=xl1522846>H</td>
<td class=xl1522846 align=right x:num>8</td>
<td class=xl1522846 align=right x:num x:fmla="=B33/15">0</td>
<td class=xl1522846 align=right x:num="0.14260551648983757" x:fmla="=C33/15">0.142606</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>9</td>
<td class=xl1522846 align=right x:num="1.2350000000000001" x:fmla="=B32">1.235</td>
<td class=xl1522846 align=right x:num="4.2781654946951271"
x:fmla="=C28+D20*H19">4.278165</td>
<td class=xl1522846></td>
<td class=xl1522846>H</td>
<td class=xl1522846 align=right x:num>9</td>
<td class=xl1522846 align=right x:num="8.2333333333333328E-2" x:fmla="=B34/15">0.082333</td>
<td class=xl1522846 align=right x:num="0.28521103297967515" x:fmla="=C34/15">0.285211</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>10</td>
<td class=xl1522846 align=right x:num="3.7050000000000001"
x:fmla="=B29+D20*H20">3.705</td>
<td class=xl1522846 align=right x:num="4.2781654946951271" x:fmla="=C34">4.278165</td>
<td class=xl1522846></td>
<td class=xl1522846>H</td>
<td class=xl1522846 align=right x:num>10</td>
<td class=xl1522846 align=right x:num="0.247" x:fmla="=B35/15">0.247</td>
<td class=xl1522846 align=right x:num="0.28521103297967515" x:fmla="=C35/15">0.285211</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>11</td>
<td class=xl2522846 align=right x:num x:fmla="=B30+D20">4.94</td>
<td class=xl1522846 align=right x:num="2.1390827473475635" x:fmla="=C27">2.139083</td>
<td class=xl1522846></td>
<td class=xl1522846>H</td>
<td class=xl1522846 align=right x:num>11</td>
<td class=xl1522846 align=right x:num="0.32933333333333331" x:fmla="=B36/15">0.329333</td>
<td class=xl1522846 align=right x:num="0.14260551648983757" x:fmla="=C36/15">0.142606</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 align=right style='height:12.75pt' x:num>12</td>
<td class=xl1522846 align=right x:num="3.7050000000000001" x:fmla="=B35">3.705</td>
<td class=xl1522846 align=right x:num>0</td>
<td class=xl1522846></td>
<td class=xl1522846>H</td>
<td class=xl1522846 align=right x:num>12</td>
<td class=xl1522846 align=right x:num="0.247" x:fmla="=B37/15">0.247</td>
<td class=xl1522846 align=right x:num x:fmla="=C37/15">0</td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl2422846 colspan=3 style='height:12.75pt'>RMT
recommended:</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'></td>
<td class=xl1522846>(Angstr)</td>
<td class=xl1522846>A.U.</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt' x:str="for H ">for H </td>
<td class=xl1522846 align=right x:num="0.31750620000000002" x:fmla="=C42*B16">0.317506</td>
<td class=xl1522846 align=right x:num="00.6">0.6</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'>for C</td>
<td class=xl1522846 align=right x:num="0.63501240000000003" x:fmla="=C43*B16">0.635012</td>
<td class=xl1522846 align=right x:num>1.2</td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
<tr height=17 style='height:12.75pt'>
<td height=17 class=xl1522846 style='height:12.75pt'></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
<td class=xl1522846></td>
</tr>
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<tr height=0 style='display:none'>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
<td width=64 style='width:48pt'></td>
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