deploy: 3631196

ReactionMechanismGenerator · May 6, 2024 · 8c188fd · 8c188fd
1 parent 1d5c65d
commit 8c188fd
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/_modules/arc/utils/scale.html b/_modules/arc/utils/scale.html
@@ -458,7 +458,7 @@ <h1>Source code for arc.utils.scale</h1><div class="highlight"><pre>
                <span class="s1">&#39;coords&#39;</span><span class="p">:</span> <span class="p">((</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.11289</span><span class="p">),</span> <span class="p">(</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.938024</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.263409</span><span class="p">),</span>
                           <span class="p">(</span><span class="mf">0.812353</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.469012</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.263409</span><span class="p">),</span> <span class="p">(</span><span class="o">-</span><span class="mf">0.812353</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.469012</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.263409</span><span class="p">))}</span>
     <span class="n">oh_xyz</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;symbols&#39;</span><span class="p">:</span> <span class="p">(</span><span class="s1">&#39;O&#39;</span><span class="p">,</span> <span class="s1">&#39;H&#39;</span><span class="p">),</span> <span class="s1">&#39;isotopes&#39;</span><span class="p">:</span> <span class="p">(</span><span class="mi">16</span><span class="p">,</span> <span class="mi">1</span><span class="p">),</span> <span class="s1">&#39;coords&#39;</span><span class="p">:</span> <span class="p">((</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">),</span> <span class="p">(</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.967</span><span class="p">))}</span>
-    <span class="n">cl2_xyz</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;symbols&#39;</span><span class="p">:</span> <span class="p">(</span><span class="s1">&#39;Cl&#39;</span><span class="p">,</span> <span class="s1">&#39;Cl&#39;</span><span class="p">),</span> <span class="s1">&#39;isotopes&#39;</span><span class="p">:</span> <span class="p">(</span><span class="mi">35</span><span class="p">,</span> <span class="mi">35</span><span class="p">),</span> <span class="s1">&#39;coords&#39;</span><span class="p">:</span> <span class="p">((</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">),</span> <span class="p">(</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">1.1</span><span class="p">))}</span>
+    <span class="n">cl2_xyz</span> <span class="o">=</span> <span class="p">{</span><span class="s1">&#39;symbols&#39;</span><span class="p">:</span> <span class="p">(</span><span class="s1">&#39;Cl&#39;</span><span class="p">,</span> <span class="s1">&#39;Cl&#39;</span><span class="p">),</span> <span class="s1">&#39;isotopes&#39;</span><span class="p">:</span> <span class="p">(</span><span class="mi">35</span><span class="p">,</span> <span class="mi">35</span><span class="p">),</span> <span class="s1">&#39;coords&#39;</span><span class="p">:</span> <span class="p">((</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.995</span><span class="p">),</span> <span class="p">(</span><span class="mf">0.0</span><span class="p">,</span> <span class="mf">0.0</span><span class="p">,</span> <span class="o">-</span><span class="mf">0.995</span><span class="p">))}</span>
 
     <span class="n">c2h2</span> <span class="o">=</span> <span class="n">ARCSpecies</span><span class="p">(</span><span class="n">label</span><span class="o">=</span><span class="s1">&#39;C2H2&#39;</span><span class="p">,</span> <span class="n">smiles</span><span class="o">=</span><span class="s1">&#39;C#C&#39;</span><span class="p">,</span> <span class="n">multiplicity</span><span class="o">=</span><span class="mi">1</span><span class="p">,</span> <span class="n">charge</span><span class="o">=</span><span class="mi">0</span><span class="p">)</span>
     <span class="n">c2h2</span><span class="o">.</span><span class="n">initial_xyz</span> <span class="o">=</span> <span class="n">c2h2_xyz</span>