2020-04-28 11:35:58 +02:00
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2020-06-08 01:23:18 +02:00
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2020-04-28 11:35:58 +02:00
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2020-04-28 11:35:58 +02:00
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<body>
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<div id="content">
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<h1 class="title">RSDFT-CIPSI</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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2020-06-08 01:23:18 +02:00
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<li><a href="#orgd8cba43">1. H<sub>2</sub>O</a>
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<ul>
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<li><a href="#org6a587b3">1.1. XYZ file</a></li>
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<li><a href="#orga09851c">1.2. Pseudopotential</a></li>
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<li><a href="#org10679eb">1.3. <span class="done DONE">DONE</span> cc-pVDZ-BFD</a>
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<ul>
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<li><a href="#org0c1965d">1.3.1. HF energy:</a></li>
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<li><a href="#orgdaf2fed">1.3.2. CCSD(T) dissociation energy: 0.333219 au</a></li>
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<li><a href="#orgb89af3a">1.3.3. CIPSI with natural orbitals</a></li>
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<li><a href="#org0117692">1.3.4. QMC</a></li>
|
|
|
|
|
<li><a href="#org5773d9e">1.3.5. ECMD</a></li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a href="#org582b5a1">1.4. <span class="done DONE">DONE</span> cc-pVTZ-BFD</a>
|
|
|
|
|
<ul>
|
|
|
|
|
<li><a href="#orga050ff1">1.4.1. HF energy:</a></li>
|
|
|
|
|
<li><a href="#org051b104">1.4.2. CCSD(T) dissociation energy: 0.359559 au</a></li>
|
|
|
|
|
<li><a href="#org7286838">1.4.3. CIPSI with natural orbitals</a></li>
|
|
|
|
|
<li><a href="#org0f14373">1.4.4. QMC</a></li>
|
|
|
|
|
<li><a href="#orge9c8102">1.4.5. ECMD</a></li>
|
|
|
|
|
<li><a href="#org076d774">1.4.6. Analyzis of coefficients</a></li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a href="#orgf7a0d6d">1.5. <span class="todo TODO">TODO</span> cc-pVQZ-BFD</a>
|
|
|
|
|
<ul>
|
|
|
|
|
<li><a href="#orgd7b9547">1.5.1. HF energy:</a></li>
|
|
|
|
|
<li><a href="#org105f623">1.5.2. CCSD(T) dissociation energy: ??? au</a></li>
|
|
|
|
|
<li><a href="#org2ae3ee1">1.5.3. CIPSI with natural orbitals</a></li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a href="#orgb938b0f">2. C<sub>2</sub></a>
|
|
|
|
|
<ul>
|
|
|
|
|
<li><a href="#org6027850">2.1. XYZ file</a></li>
|
|
|
|
|
<li><a href="#orgec9592d">2.2. Pseudopotential</a>
|
2020-04-28 11:35:58 +02:00
|
|
|
<ul>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a href="#org02a883c">2.2.1. cc-pVDZ-BFD</a></li>
|
|
|
|
|
<li><a href="#orgfa058e4">2.2.2. cc-pVTZ-BFD</a></li>
|
|
|
|
|
<li><a href="#org4e429d5">2.2.3. cc-pVQZ-BFD</a></li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a href="#orga73eeff">2.3. G2, \(\mu=1/2\)</a>
|
|
|
|
|
<ul>
|
|
|
|
|
<li><a href="#org5fcc53c">2.3.1. FCI avec extrapolation</a></li>
|
|
|
|
|
<li><a href="#org892027e">2.3.2. FCI avec mu=0.5, mu=1.0</a></li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a href="#org27eb3ac">3. G2</a>
|
|
|
|
|
<ul>
|
|
|
|
|
<li><a href="#org04e0beb">3.1. pVDZ, BFD</a>
|
2020-04-28 11:35:58 +02:00
|
|
|
<ul>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a href="#orgbaa1d92">3.1.1. CCSD(T)/cc-pVDZ : 22.89</a></li>
|
|
|
|
|
<li><a href="#orgda561b9">3.1.2. <span class="todo TODO">TODO</span> CCSD(T)/VDZ-BFD :</a></li>
|
|
|
|
|
<li><a href="#orgf66697a">3.1.3. PBE0/VDZ-BFD : 11.38</a></li>
|
|
|
|
|
<li><a href="#orgd7d50eb">3.1.4. <span class="done DONE">DONE</span> \(\mu=0\)</a></li>
|
|
|
|
|
<li><a href="#orgf62a32e">3.1.5. <span class="done DONE">DONE</span> \(\mu=1/4\)</a></li>
|
|
|
|
|
<li><a href="#org3607dcb">3.1.6. <span class="done DONE">DONE</span> \(\mu=1/2\)</a></li>
|
|
|
|
|
<li><a href="#orge6072c5">3.1.7. <span class="todo TODO">TODO</span> \(\mu=1\)</a></li>
|
2020-04-28 11:35:58 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a href="#org9418aaf">3.2. pVTZ, BFD</a>
|
|
|
|
|
<ul>
|
|
|
|
|
<li><a href="#org9c81a34">3.2.1. CCSD(T)/cc-pVTZ : 8.09</a></li>
|
|
|
|
|
<li><a href="#org83ad920">3.2.2. <span class="todo TODO">TODO</span> CCSD(T)/VTZ-BFD :</a></li>
|
|
|
|
|
<li><a href="#org448d67e">3.2.3. PBE0/VTZ-BFD : 6.44</a></li>
|
|
|
|
|
<li><a href="#org2d0e7ef">3.2.4. <span class="todo TODO">TODO</span> \(\mu=0\)</a></li>
|
|
|
|
|
<li><a href="#orgdf28480">3.2.5. <span class="done DONE">DONE</span> \(\mu=1/4\)</a></li>
|
|
|
|
|
<li><a href="#orgb135dde">3.2.6. <span class="done DONE">DONE</span> \(\mu=1/2\)</a></li>
|
|
|
|
|
<li><a href="#org0436ae8">3.2.7. <span class="todo TODO">TODO</span> \(\mu=1\)</a></li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a href="#orgc3d9735">3.3. pVQZ, BFD</a>
|
|
|
|
|
<ul>
|
|
|
|
|
<li><a href="#org6cb783a">3.3.1. CCSD(T)/cc-pVTZ : 7.99</a></li>
|
|
|
|
|
<li><a href="#orgf307330">3.3.2. <span class="todo TODO">TODO</span> \(\mu=1/2\)</a></li>
|
|
|
|
|
<li><a href="#org7cbf235">3.3.3. <span class="todo TODO">TODO</span> \(\mu=1/4\)</a></li>
|
|
|
|
|
<li><a href="#orgec4af5c">3.3.4. <span class="todo TODO">TODO</span> \(\mu=0\)</a></li>
|
2020-04-28 11:35:58 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a href="#org45a63e6">3.4. cc-pVDZ, ccECP</a>
|
2020-04-28 11:35:58 +02:00
|
|
|
<ul>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a href="#org322c970">3.4.1. ExFCI : 16.75</a></li>
|
|
|
|
|
<li><a href="#orgcee1e63">3.4.2. \(\mu=1/2\)</a></li>
|
|
|
|
|
<li><a href="#orgf40fb34">3.4.3. Variances</a></li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a href="#org00eabed">3.5. cc-pVTZ, ccECP</a>
|
2020-04-28 11:35:58 +02:00
|
|
|
<ul>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a href="#orgc51c750">3.5.1. ExFCI : 4.73</a></li>
|
|
|
|
|
<li><a href="#org82b1129">3.5.2. \(\mu=1/2\)</a></li>
|
2020-04-28 11:35:58 +02:00
|
|
|
</ul>
|
|
|
|
|
</li>
|
|
|
|
|
</ul>
|
|
|
|
|
</li>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a href="#orga5d1b8a">4. RUNNING</a></li>
|
|
|
|
|
<li><a href="#orga50a00a">5. <span class="todo TODO">TODO</span> More calculations <code>[0/10]</code></a></li>
|
2020-04-28 11:35:58 +02:00
|
|
|
</ul>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
<p>
|
|
|
|
|
Geometries are given in Angstrom.
|
|
|
|
|
Basis sets and pseudopotentials are given in GAMESS(US) format.
|
|
|
|
|
\[
|
|
|
|
|
\mu_i \approx \frac{1}{2} \frac{1.5^{i}}{1.5^3}
|
|
|
|
|
\]
|
|
|
|
|
</p>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orgd8cba43" class="outline-2">
|
|
|
|
|
<h2 id="orgd8cba43"><span class="section-number-2">1</span> H<sub>2</sub>O</h2>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-2" id="text-1">
|
|
|
|
|
<p>
|
|
|
|
|
Reference atomization energy : 0.371900 au
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org6a587b3" class="outline-3">
|
|
|
|
|
<h3 id="org6a587b3"><span class="section-number-3">1.1</span> XYZ file</h3>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-3" id="text-1-1">
|
|
|
|
|
<p>
|
|
|
|
|
Same Geometry as in <a href="10.1063/1.4947093">10.1063/1.4947093</a>
|
|
|
|
|
</p>
|
|
|
|
|
<pre class="example">
|
2020-06-08 01:23:18 +02:00
|
|
|
3
|
|
|
|
|
Water from doi:10.1063/1.4947093
|
|
|
|
|
O 0. 0. 0.
|
|
|
|
|
H -0.756950272703377558 0. -0.585882234512562827
|
|
|
|
|
H 0.756950272703377558 0. -0.585882234512562827
|
2020-04-28 11:35:58 +02:00
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
Nuclear repulsion energy : 6.983610526929691
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orga09851c" class="outline-3">
|
|
|
|
|
<h3 id="orga09851c"><span class="section-number-3">1.2</span> Pseudopotential</h3>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-3" id="text-1-2">
|
|
|
|
|
<pre class="example">
|
2020-06-08 01:23:18 +02:00
|
|
|
H GEN 0 0
|
|
|
|
|
3
|
|
|
|
|
1.00000000 1 4.47692410
|
|
|
|
|
4.47692410 3 2.97636451
|
|
|
|
|
-4.32112340 2 3.01841596
|
|
|
|
|
|
|
|
|
|
O GEN 2 1
|
|
|
|
|
3
|
|
|
|
|
6.00000000 1 9.29793903
|
|
|
|
|
55.78763416 3 8.86492204
|
|
|
|
|
-38.81978498 2 8.62925665
|
|
|
|
|
1
|
|
|
|
|
38.41914135 2 8.71924452
|
|
|
|
|
|
2020-04-28 11:35:58 +02:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org10679eb" class="outline-3">
|
|
|
|
|
<h3 id="org10679eb"><span class="section-number-3">1.3</span> <span class="done DONE">DONE</span> cc-pVDZ-BFD</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-1-3">
|
2020-04-28 11:35:58 +02:00
|
|
|
<pre class="example">
|
2020-06-08 01:23:18 +02:00
|
|
|
HYDROGEN
|
|
|
|
|
S 9
|
|
|
|
|
1 0.013000 0.000706
|
|
|
|
|
2 0.029900 -0.002119
|
|
|
|
|
3 0.068770 0.057693
|
|
|
|
|
4 0.158170 0.230695
|
|
|
|
|
5 0.363792 0.277612
|
|
|
|
|
6 0.836721 0.169833
|
|
|
|
|
7 1.924458 0.097443
|
|
|
|
|
8 4.426254 0.029966
|
|
|
|
|
9 10.180385 -0.000452
|
|
|
|
|
S 1
|
|
|
|
|
1 0.170483 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.003000 0.001242
|
|
|
|
|
2 0.007800 -0.000913
|
|
|
|
|
3 0.020281 -0.000054
|
|
|
|
|
4 0.052730 -0.000238
|
|
|
|
|
5 0.137097 -0.011530
|
|
|
|
|
6 0.356451 -0.018235
|
|
|
|
|
7 0.926774 -0.013929
|
|
|
|
|
8 2.409612 -0.009395
|
|
|
|
|
9 6.264991 -0.000347
|
|
|
|
|
|
|
|
|
|
OXYGEN
|
|
|
|
|
S 9
|
|
|
|
|
1 0.125346 0.055741
|
|
|
|
|
2 0.268022 0.304848
|
|
|
|
|
3 0.573098 0.453752
|
|
|
|
|
4 1.225429 0.295926
|
|
|
|
|
5 2.620277 0.019567
|
|
|
|
|
6 5.602818 -0.128627
|
|
|
|
|
7 11.980245 0.012024
|
|
|
|
|
8 25.616801 0.000407
|
|
|
|
|
9 54.775216 -0.000076
|
|
|
|
|
S 1
|
|
|
|
|
1 0.258551 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.083598 0.044958
|
|
|
|
|
2 0.167017 0.150175
|
|
|
|
|
3 0.333673 0.255999
|
|
|
|
|
4 0.666627 0.281879
|
|
|
|
|
5 1.331816 0.242835
|
|
|
|
|
6 2.660761 0.161134
|
|
|
|
|
7 5.315785 0.082308
|
|
|
|
|
8 10.620108 0.039899
|
|
|
|
|
9 21.217318 0.004679
|
|
|
|
|
P 1
|
|
|
|
|
1 0.267865 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 1.232753 1.000000
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
24 AOs, 23 MOs
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org0c1965d" class="outline-4">
|
|
|
|
|
<h4 id="org0c1965d"><span class="section-number-4">1.3.1</span> HF energy:</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-3-1">
|
2020-04-28 11:35:58 +02:00
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-16.94804007785208</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.4990452313322324</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.70594174131179</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgdaf2fed" class="outline-4">
|
|
|
|
|
<h4 id="orgdaf2fed"><span class="section-number-4">1.3.2</span> CCSD(T) dissociation energy: 0.333219 au</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgb89af3a" class="outline-4">
|
|
|
|
|
<h4 id="orgb89af3a"><span class="section-number-4">1.3.3</span> CIPSI with natural orbitals</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-3-3">
|
|
|
|
|
<table id="org25f5cd2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
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|
|
<col class="org-right" />
|
|
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|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">11</td>
|
|
|
|
|
<td class="org-right">-17.2464827355670</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.497462910963732</td>
|
|
|
|
|
<td class="org-right">32</td>
|
|
|
|
|
<td class="org-right">-15.8926592152696</td>
|
|
|
|
|
<td class="org-right">0.35889770</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2454472136151</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.497675271883671</td>
|
|
|
|
|
<td class="org-right">18</td>
|
|
|
|
|
<td class="org-right">-15.8906553675359</td>
|
|
|
|
|
<td class="org-right">0.35944130</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">53</td>
|
|
|
|
|
<td class="org-right">-17.2531752249923</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.500020054995876</td>
|
|
|
|
|
<td class="org-right">22</td>
|
|
|
|
|
<td class="org-right">-15.8991860505193</td>
|
|
|
|
|
<td class="org-right">0.35394906</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">1442</td>
|
|
|
|
|
<td class="org-right">-17.2627954176401</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.502301769176686</td>
|
|
|
|
|
<td class="org-right">95</td>
|
|
|
|
|
<td class="org-right">-15.9113115088349</td>
|
|
|
|
|
<td class="org-right">0.34688037</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">3213</td>
|
|
|
|
|
<td class="org-right">-17.2608600031439</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.501902392897537</td>
|
|
|
|
|
<td class="org-right">431</td>
|
|
|
|
|
<td class="org-right">-15.9125649495245</td>
|
|
|
|
|
<td class="org-right">0.34449027</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">6743</td>
|
|
|
|
|
<td class="org-right">-17.2526327790576</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.500915129067989</td>
|
|
|
|
|
<td class="org-right">571</td>
|
|
|
|
|
<td class="org-right">-15.9054097072708</td>
|
|
|
|
|
<td class="org-right">0.34539281</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">54540</td>
|
|
|
|
|
<td class="org-right">-17.2227612803246</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499556360741909</td>
|
|
|
|
|
<td class="org-right">1064</td>
|
|
|
|
|
<td class="org-right">-15.8778827081260</td>
|
|
|
|
|
<td class="org-right">0.34576585</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">51691</td>
|
|
|
|
|
<td class="org-right">-17.2017620477491</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499220775536428</td>
|
|
|
|
|
<td class="org-right">1879</td>
|
|
|
|
|
<td class="org-right">-15.8599672611832</td>
|
|
|
|
|
<td class="org-right">0.34335324</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">103059</td>
|
|
|
|
|
<td class="org-right">-17.1841520428494</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499087178764149</td>
|
|
|
|
|
<td class="org-right">1846</td>
|
|
|
|
|
<td class="org-right">-15.8450343476922</td>
|
|
|
|
|
<td class="org-right">0.34094334</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">102599</td>
|
|
|
|
|
<td class="org-right">-17.1743644569390</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499054690526038</td>
|
|
|
|
|
<td class="org-right">1944</td>
|
|
|
|
|
<td class="org-right">-15.8372541996167</td>
|
|
|
|
|
<td class="org-right">0.33900088</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">101803</td>
|
|
|
|
|
<td class="org-right">-17.1692969615481</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499047296040090</td>
|
|
|
|
|
<td class="org-right">1943</td>
|
|
|
|
|
<td class="org-right">-15.8333886253435</td>
|
|
|
|
|
<td class="org-right">0.33781374</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-right">200521</td>
|
|
|
|
|
<td class="org-right">-17.1644196532044</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">15699</td>
|
|
|
|
|
<td class="org-right">-15.8300247094224</td>
|
|
|
|
|
<td class="org-right">0.33630448</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">-17.164669</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">-15.83002472</td>
|
|
|
|
|
<td class="org-right">0.33655382</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="h2o-dz-bfd.png" alt="h2o-dz-bfd.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org0117692" class="outline-4">
|
|
|
|
|
<h4 id="org0117692"><span class="section-number-4">1.3.4</span> QMC</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-3-4">
|
|
|
|
|
<table id="org66de7d0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">11</td>
|
|
|
|
|
<td class="org-right">-17.2535927658</td>
|
|
|
|
|
<td class="org-right">0.0000616883</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000010174</td>
|
|
|
|
|
<td class="org-right">0.0000172350</td>
|
|
|
|
|
<td class="org-right">32</td>
|
|
|
|
|
<td class="org-right">-15.8925264785</td>
|
|
|
|
|
<td class="org-right">0.0000403682</td>
|
|
|
|
|
<td class="org-right">0.36106425</td>
|
|
|
|
|
<td class="org-right">7.7647462e-5</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2537299553</td>
|
|
|
|
|
<td class="org-right">0.0000673868</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000031727</td>
|
|
|
|
|
<td class="org-right">0.0000098305</td>
|
|
|
|
|
<td class="org-right">18</td>
|
|
|
|
|
<td class="org-right">-15.8924339913</td>
|
|
|
|
|
<td class="org-right">0.0000430385</td>
|
|
|
|
|
<td class="org-right">0.36128962</td>
|
|
|
|
|
<td class="org-right">8.1157691e-5</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">53</td>
|
|
|
|
|
<td class="org-right">-17.2534524288</td>
|
|
|
|
|
<td class="org-right">0.0001389013</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000014039</td>
|
|
|
|
|
<td class="org-right">0.0000201664</td>
|
|
|
|
|
<td class="org-right">22</td>
|
|
|
|
|
<td class="org-right">-15.8923555444</td>
|
|
|
|
|
<td class="org-right">0.0000469813</td>
|
|
|
|
|
<td class="org-right">0.36109408</td>
|
|
|
|
|
<td class="org-right">1.4937932e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">1442</td>
|
|
|
|
|
<td class="org-right">-17.2539120512</td>
|
|
|
|
|
<td class="org-right">0.0001475010</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999990746</td>
|
|
|
|
|
<td class="org-right">0.0000135287</td>
|
|
|
|
|
<td class="org-right">95</td>
|
|
|
|
|
<td class="org-right">-15.8932841728</td>
|
|
|
|
|
<td class="org-right">0.0000500649</td>
|
|
|
|
|
<td class="org-right">0.36062973</td>
|
|
|
|
|
<td class="org-right">1.5693658e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">3213</td>
|
|
|
|
|
<td class="org-right">-17.2551351593</td>
|
|
|
|
|
<td class="org-right">0.0001757492</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999704651</td>
|
|
|
|
|
<td class="org-right">0.0000123770</td>
|
|
|
|
|
<td class="org-right">431</td>
|
|
|
|
|
<td class="org-right">-15.8944755650</td>
|
|
|
|
|
<td class="org-right">0.0000643664</td>
|
|
|
|
|
<td class="org-right">0.36071866</td>
|
|
|
|
|
<td class="org-right">1.8798190e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">6743</td>
|
|
|
|
|
<td class="org-right">-17.2566320269</td>
|
|
|
|
|
<td class="org-right">0.0001881680</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999828909</td>
|
|
|
|
|
<td class="org-right">0.0000123869</td>
|
|
|
|
|
<td class="org-right">571</td>
|
|
|
|
|
<td class="org-right">-15.8966490353</td>
|
|
|
|
|
<td class="org-right">0.0000779053</td>
|
|
|
|
|
<td class="org-right">0.36001721</td>
|
|
|
|
|
<td class="org-right">2.0440964e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">54540</td>
|
|
|
|
|
<td class="org-right">-17.2595366309</td>
|
|
|
|
|
<td class="org-right">0.0003193539</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999832501</td>
|
|
|
|
|
<td class="org-right">0.0000118522</td>
|
|
|
|
|
<td class="org-right">1064</td>
|
|
|
|
|
<td class="org-right">-15.9005460240</td>
|
|
|
|
|
<td class="org-right">0.0000744481</td>
|
|
|
|
|
<td class="org-right">0.35902411</td>
|
|
|
|
|
<td class="org-right">3.2834491e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">51691</td>
|
|
|
|
|
<td class="org-right">-17.2593693798</td>
|
|
|
|
|
<td class="org-right">0.0002564347</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000182128</td>
|
|
|
|
|
<td class="org-right">0.0000122194</td>
|
|
|
|
|
<td class="org-right">1879</td>
|
|
|
|
|
<td class="org-right">-15.9014139890</td>
|
|
|
|
|
<td class="org-right">0.0000803966</td>
|
|
|
|
|
<td class="org-right">0.35791897</td>
|
|
|
|
|
<td class="org-right">2.6929723e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">103059</td>
|
|
|
|
|
<td class="org-right">-17.2586706893</td>
|
|
|
|
|
<td class="org-right">0.0002222800</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999868144</td>
|
|
|
|
|
<td class="org-right">0.0000178879</td>
|
|
|
|
|
<td class="org-right">1846</td>
|
|
|
|
|
<td class="org-right">-15.9012320417</td>
|
|
|
|
|
<td class="org-right">0.0000671972</td>
|
|
|
|
|
<td class="org-right">0.35746502</td>
|
|
|
|
|
<td class="org-right">2.3358899e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">102599</td>
|
|
|
|
|
<td class="org-right">-17.2577349871</td>
|
|
|
|
|
<td class="org-right">0.0002927319</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000137286</td>
|
|
|
|
|
<td class="org-right">0.0000197492</td>
|
|
|
|
|
<td class="org-right">1944</td>
|
|
|
|
|
<td class="org-right">-15.9008305913</td>
|
|
|
|
|
<td class="org-right">0.0000792190</td>
|
|
|
|
|
<td class="org-right">0.35687694</td>
|
|
|
|
|
<td class="org-right">3.0454503e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">101803</td>
|
|
|
|
|
<td class="org-right">-17.2572986405</td>
|
|
|
|
|
<td class="org-right">0.0002283964</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999852648</td>
|
|
|
|
|
<td class="org-right">0.0000097121</td>
|
|
|
|
|
<td class="org-right">1943</td>
|
|
|
|
|
<td class="org-right">-15.9006922550</td>
|
|
|
|
|
<td class="org-right">0.0000730561</td>
|
|
|
|
|
<td class="org-right">0.35663586</td>
|
|
|
|
|
<td class="org-right">2.4018901e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">inf</td>
|
|
|
|
|
<td class="org-right">200521</td>
|
|
|
|
|
<td class="org-right">-17.2567650693</td>
|
|
|
|
|
<td class="org-right">0.0005779960</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000103856</td>
|
|
|
|
|
<td class="org-right">0.0000211133</td>
|
|
|
|
|
<td class="org-right">15699</td>
|
|
|
|
|
<td class="org-right">-15.9005181702</td>
|
|
|
|
|
<td class="org-right">0.0000914524</td>
|
|
|
|
|
<td class="org-right">0.35622613</td>
|
|
|
|
|
<td class="org-right">5.8594749e-4</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="h2o-dz-bfd-qmc.png" alt="h2o-dz-bfd-qmc.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
2020-04-28 11:35:58 +02:00
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org5773d9e" class="outline-4">
|
|
|
|
|
<h4 id="org5773d9e"><span class="section-number-4">1.3.5</span> ECMD</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-3-5">
|
|
|
|
|
<table id="org3ca8356" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">11</td>
|
|
|
|
|
<td class="org-right">-16.9448707424</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">32</td>
|
|
|
|
|
<td class="org-right">-15.7028012993</td>
|
|
|
|
|
<td class="org-right">0.24397898</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2242666759</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">18</td>
|
|
|
|
|
<td class="org-right">-15.8913535806</td>
|
|
|
|
|
<td class="org-right">0.33482264</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">53</td>
|
|
|
|
|
<td class="org-right">-17.2213647451</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">22</td>
|
|
|
|
|
<td class="org-right">-15.8860197374</td>
|
|
|
|
|
<td class="org-right">0.33725455</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">1442</td>
|
|
|
|
|
<td class="org-right">-17.2460034776</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">95</td>
|
|
|
|
|
<td class="org-right">-15.8897226418</td>
|
|
|
|
|
<td class="org-right">0.35819038</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">3213</td>
|
|
|
|
|
<td class="org-right">-17.2538396234</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">431</td>
|
|
|
|
|
<td class="org-right">-15.8911624468</td>
|
|
|
|
|
<td class="org-right">0.36458672</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">6743</td>
|
|
|
|
|
<td class="org-right">-17.2445547711</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">571</td>
|
|
|
|
|
<td class="org-right">-15.8836840393</td>
|
|
|
|
|
<td class="org-right">0.36278027</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">54540</td>
|
|
|
|
|
<td class="org-right">-17.2028094097</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">1064</td>
|
|
|
|
|
<td class="org-right">-15.8550921703</td>
|
|
|
|
|
<td class="org-right">0.34962678</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">51691</td>
|
|
|
|
|
<td class="org-right">-17.1821264648</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">1879</td>
|
|
|
|
|
<td class="org-right">-15.8417340743</td>
|
|
|
|
|
<td class="org-right">0.34230193</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">103059</td>
|
|
|
|
|
<td class="org-right">-17.1707019945</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">1846</td>
|
|
|
|
|
<td class="org-right">-15.8339576594</td>
|
|
|
|
|
<td class="org-right">0.33865388</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">102599</td>
|
|
|
|
|
<td class="org-right">-17.1663719591</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">1944</td>
|
|
|
|
|
<td class="org-right">-15.8311365603</td>
|
|
|
|
|
<td class="org-right">0.33714494</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">101803</td>
|
|
|
|
|
<td class="org-right">-17.1648836325</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">1943</td>
|
|
|
|
|
<td class="org-right">-15.8300240953</td>
|
|
|
|
|
<td class="org-right">0.33676908</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-right">200521</td>
|
|
|
|
|
<td class="org-right">-17.1644196534</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">15699</td>
|
|
|
|
|
<td class="org-right">-15.8301288718</td>
|
|
|
|
|
<td class="org-right">0.33620032</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">-17.164669</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.49904523</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">-15.83002472</td>
|
|
|
|
|
<td class="org-right">0.33655382</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="h2o-dz-bfd-ecmd.png" alt="h2o-dz-bfd-ecmd.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
2020-04-28 11:35:58 +02:00
|
|
|
</div>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org582b5a1" class="outline-3">
|
|
|
|
|
<h3 id="org582b5a1"><span class="section-number-3">1.4</span> <span class="done DONE">DONE</span> cc-pVTZ-BFD</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-1-4">
|
2020-04-28 11:35:58 +02:00
|
|
|
<pre class="example">
|
2020-06-08 01:23:18 +02:00
|
|
|
HYDROGEN
|
|
|
|
|
S 9
|
|
|
|
|
1 0.013000 0.000706
|
|
|
|
|
2 0.029900 -0.002119
|
|
|
|
|
3 0.068770 0.057693
|
|
|
|
|
4 0.158170 0.230695
|
|
|
|
|
5 0.363792 0.277612
|
|
|
|
|
6 0.836721 0.169833
|
|
|
|
|
7 1.924458 0.097443
|
|
|
|
|
8 4.426254 0.029966
|
|
|
|
|
9 10.180385 -0.000452
|
|
|
|
|
S 1
|
|
|
|
|
1 0.170654 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.003000 0.001242
|
|
|
|
|
2 0.007800 -0.000913
|
|
|
|
|
3 0.020281 -0.000054
|
|
|
|
|
4 0.052730 -0.000238
|
|
|
|
|
5 0.137097 -0.011530
|
|
|
|
|
6 0.356451 -0.018235
|
|
|
|
|
7 0.926774 -0.013929
|
|
|
|
|
8 2.409612 -0.009395
|
|
|
|
|
9 6.264991 -0.000347
|
|
|
|
|
P 1
|
|
|
|
|
1 0.495357 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.955745 1.000000
|
|
|
|
|
|
|
|
|
|
OXYGEN
|
|
|
|
|
S 9
|
|
|
|
|
1 0.125346 0.055741
|
|
|
|
|
2 0.268022 0.304848
|
|
|
|
|
3 0.573098 0.453752
|
|
|
|
|
4 1.225429 0.295926
|
|
|
|
|
5 2.620277 0.019567
|
|
|
|
|
6 5.602818 -0.128627
|
|
|
|
|
7 11.980245 0.012024
|
|
|
|
|
8 25.616801 0.000407
|
|
|
|
|
9 54.775216 -0.000076
|
|
|
|
|
S 1
|
|
|
|
|
1 1.686633 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 0.237997 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.083598 0.044958
|
|
|
|
|
2 0.167017 0.150175
|
|
|
|
|
3 0.333673 0.255999
|
|
|
|
|
4 0.666627 0.281879
|
|
|
|
|
5 1.331816 0.242835
|
|
|
|
|
6 2.660761 0.161134
|
|
|
|
|
7 5.315785 0.082308
|
|
|
|
|
8 10.620108 0.039899
|
|
|
|
|
9 21.217318 0.004679
|
|
|
|
|
P 1
|
|
|
|
|
1 0.184696 1.000000
|
|
|
|
|
P 1
|
|
|
|
|
1 0.600621 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.669340 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 2.404278 1.000000
|
|
|
|
|
F 1
|
|
|
|
|
1 1.423104 1.000000
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
62 AOs, 55 MOs
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orga050ff1" class="outline-4">
|
|
|
|
|
<h4 id="orga050ff1"><span class="section-number-4">1.4.1</span> HF energy:</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-4-1">
|
2020-04-28 11:35:58 +02:00
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-16.95323238971265</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.4990429174703885</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.70800126366209</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org051b104" class="outline-4">
|
|
|
|
|
<h4 id="org051b104"><span class="section-number-4">1.4.2</span> CCSD(T) dissociation energy: 0.359559 au</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org7286838" class="outline-4">
|
|
|
|
|
<h4 id="org7286838"><span class="section-number-4">1.4.3</span> CIPSI with natural orbitals</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-4-3">
|
|
|
|
|
<table id="org74d508d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2523870798208</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.497455949623173</td>
|
|
|
|
|
<td class="org-right">56</td>
|
|
|
|
|
<td class="org-right">-15.8943418199011</td>
|
|
|
|
|
<td class="org-right">0.36313336</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2517850749956</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.497667829593971</td>
|
|
|
|
|
<td class="org-right">44</td>
|
|
|
|
|
<td class="org-right">-15.8925846521328</td>
|
|
|
|
|
<td class="org-right">0.36386476</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">219</td>
|
|
|
|
|
<td class="org-right">-17.2602989385967</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.500012863167701</td>
|
|
|
|
|
<td class="org-right">44</td>
|
|
|
|
|
<td class="org-right">-15.9011337704962</td>
|
|
|
|
|
<td class="org-right">0.35913944</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">1699</td>
|
|
|
|
|
<td class="org-right">-17.2712812851578</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.502296128041502</td>
|
|
|
|
|
<td class="org-right">387</td>
|
|
|
|
|
<td class="org-right">-15.9149780380730</td>
|
|
|
|
|
<td class="org-right">0.35171099</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">13362</td>
|
|
|
|
|
<td class="org-right">-17.2742507881653</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.501898409513286</td>
|
|
|
|
|
<td class="org-right">1133</td>
|
|
|
|
|
<td class="org-right">-15.9199259292212</td>
|
|
|
|
|
<td class="org-right">0.35052804</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">25673</td>
|
|
|
|
|
<td class="org-right">-17.2705814448750</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.500911996264451</td>
|
|
|
|
|
<td class="org-right">2291</td>
|
|
|
|
|
<td class="org-right">-15.9169272791252</td>
|
|
|
|
|
<td class="org-right">0.35183017</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">207475</td>
|
|
|
|
|
<td class="org-right">-17.2550176120029</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499553910797633</td>
|
|
|
|
|
<td class="org-right">9594</td>
|
|
|
|
|
<td class="org-right">-15.9020240076499</td>
|
|
|
|
|
<td class="org-right">0.35388578</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">858123</td>
|
|
|
|
|
<td class="org-right">-17.2461435031256</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499218425280479</td>
|
|
|
|
|
<td class="org-right">21911</td>
|
|
|
|
|
<td class="org-right">-15.8938546433323</td>
|
|
|
|
|
<td class="org-right">0.35385201</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">1621513</td>
|
|
|
|
|
<td class="org-right">-17.2393621693893</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499084857864629</td>
|
|
|
|
|
<td class="org-right">18329</td>
|
|
|
|
|
<td class="org-right">-15.8877260665965</td>
|
|
|
|
|
<td class="org-right">0.35346639</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">1629655</td>
|
|
|
|
|
<td class="org-right">-17.2358436456985</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499052375301986</td>
|
|
|
|
|
<td class="org-right">21941</td>
|
|
|
|
|
<td class="org-right">-15.8850092841849</td>
|
|
|
|
|
<td class="org-right">0.35272961</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">1643301</td>
|
|
|
|
|
<td class="org-right">-17.2339427191574</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499044981913016</td>
|
|
|
|
|
<td class="org-right">42217</td>
|
|
|
|
|
<td class="org-right">-15.8838759830564</td>
|
|
|
|
|
<td class="org-right">0.35197677</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-right">1631982</td>
|
|
|
|
|
<td class="org-right">-17.2316182510754</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499042917477163</td>
|
|
|
|
|
<td class="org-right">282793</td>
|
|
|
|
|
<td class="org-right">-15.8825637842011</td>
|
|
|
|
|
<td class="org-right">0.35096863</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-17.23217115</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-0.499042917477163</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-15.88257866</td>
|
|
|
|
|
<td class="org-right">0.35150666</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="h2o-tz-bfd.png" alt="h2o-tz-bfd.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org0f14373" class="outline-4">
|
|
|
|
|
<h4 id="org0f14373"><span class="section-number-4">1.4.4</span> QMC</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-4-4">
|
|
|
|
|
<table id="orga8f9b6a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">11</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2567442368</td>
|
|
|
|
|
<td class="org-right">0.0000674814</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999898051</td>
|
|
|
|
|
<td class="org-right">0.0000065175</td>
|
|
|
|
|
<td class="org-right">32</td>
|
|
|
|
|
<td class="org-right">-15.8930902787</td>
|
|
|
|
|
<td class="org-right">0.0000578329</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.36367435</td>
|
|
|
|
|
<td class="org-right">8.9349534e-5</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">23</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2567293499</td>
|
|
|
|
|
<td class="org-right">0.0000806448</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000210771</td>
|
|
|
|
|
<td class="org-right">0.0000097491</td>
|
|
|
|
|
<td class="org-right">18</td>
|
|
|
|
|
<td class="org-right">-15.8930200016</td>
|
|
|
|
|
<td class="org-right">0.0000473829</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.36366719</td>
|
|
|
|
|
<td class="org-right">9.4545295e-5</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">53</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2537172349</td>
|
|
|
|
|
<td class="org-right">0.0005108024</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999868887</td>
|
|
|
|
|
<td class="org-right">0.0000149003</td>
|
|
|
|
|
<td class="org-right">22</td>
|
|
|
|
|
<td class="org-right">-15.8928444962</td>
|
|
|
|
|
<td class="org-right">0.0000484284</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.36089896</td>
|
|
|
|
|
<td class="org-right">5.1352550e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">1442</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2577489156</td>
|
|
|
|
|
<td class="org-right">0.0001590032</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999987389</td>
|
|
|
|
|
<td class="org-right">0.0000138110</td>
|
|
|
|
|
<td class="org-right">95</td>
|
|
|
|
|
<td class="org-right">-15.8933526777</td>
|
|
|
|
|
<td class="org-right">0.0001305214</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.36439876</td>
|
|
|
|
|
<td class="org-right">2.0663819e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">3213</td>
|
|
|
|
|
<td class="org-right">-17.2583975528</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.0002828675</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000191125</td>
|
|
|
|
|
<td class="org-right">0.0000109315</td>
|
|
|
|
|
<td class="org-right">431</td>
|
|
|
|
|
<td class="org-right">-15.8962312871</td>
|
|
|
|
|
<td class="org-right">0.0000796553</td>
|
|
|
|
|
<td class="org-right">0.36212804</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">2.9427536e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">6743</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2609826285</td>
|
|
|
|
|
<td class="org-right">0.0002158278</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999862089</td>
|
|
|
|
|
<td class="org-right">0.0000119766</td>
|
|
|
|
|
<td class="org-right">571</td>
|
|
|
|
|
<td class="org-right">-15.8985297947</td>
|
|
|
|
|
<td class="org-right">0.0000845907</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.36248042</td>
|
|
|
|
|
<td class="org-right">2.3243086e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">54540</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2635480054</td>
|
|
|
|
|
<td class="org-right">0.0001864936</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999666515</td>
|
|
|
|
|
<td class="org-right">0.0000131903</td>
|
|
|
|
|
<td class="org-right">1064</td>
|
|
|
|
|
<td class="org-right">-15.9030314207</td>
|
|
|
|
|
<td class="org-right">0.0000811325</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.36058328</td>
|
|
|
|
|
<td class="org-right">2.0423103e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">51691</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2643468817</td>
|
|
|
|
|
<td class="org-right">0.0003484087</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999801617</td>
|
|
|
|
|
<td class="org-right">0.0000094324</td>
|
|
|
|
|
<td class="org-right">1879</td>
|
|
|
|
|
<td class="org-right">-15.9044556541</td>
|
|
|
|
|
<td class="org-right">0.0000797733</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.35993090</td>
|
|
|
|
|
<td class="org-right">3.5767351e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">103059</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2636697373</td>
|
|
|
|
|
<td class="org-right">0.0002950991</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000085861</td>
|
|
|
|
|
<td class="org-right">0.0000085475</td>
|
|
|
|
|
<td class="org-right">1846</td>
|
|
|
|
|
<td class="org-right">-15.9046408769</td>
|
|
|
|
|
<td class="org-right">0.0000732723</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.35901169</td>
|
|
|
|
|
<td class="org-right">3.0429990e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">102599</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2631675892</td>
|
|
|
|
|
<td class="org-right">0.0003358884</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000055184</td>
|
|
|
|
|
<td class="org-right">0.0000147803</td>
|
|
|
|
|
<td class="org-right">1944</td>
|
|
|
|
|
<td class="org-right">-15.9042738928</td>
|
|
|
|
|
<td class="org-right">0.0000731262</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.35888266</td>
|
|
|
|
|
<td class="org-right">3.4439131e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">101803</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2632963114</td>
|
|
|
|
|
<td class="org-right">0.0003799317</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.5000010336</td>
|
|
|
|
|
<td class="org-right">0.0000123807</td>
|
|
|
|
|
<td class="org-right">1943</td>
|
|
|
|
|
<td class="org-right">-15.9044520693</td>
|
|
|
|
|
<td class="org-right">0.0000761691</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.35884217</td>
|
|
|
|
|
<td class="org-right">3.8788709e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">inf</td>
|
|
|
|
|
<td class="org-right">200521</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-17.2638832283</td>
|
|
|
|
|
<td class="org-right">0.0002702253</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4999916320</td>
|
|
|
|
|
<td class="org-right">0.0000135918</td>
|
|
|
|
|
<td class="org-right">15699</td>
|
|
|
|
|
<td class="org-right">-15.9039263267</td>
|
|
|
|
|
<td class="org-right">0.0000874602</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.35997364</td>
|
|
|
|
|
<td class="org-right">2.8467609e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="h2o-tz-bfd-qmc.png" alt="h2o-tz-bfd-qmc.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
2020-04-28 11:35:58 +02:00
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orge9c8102" class="outline-4">
|
|
|
|
|
<h4 id="orge9c8102"><span class="section-number-4">1.4.5</span> ECMD</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-4-5">
|
|
|
|
|
<table id="org1659096" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-16.9474227226</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">56</td>
|
|
|
|
|
<td class="org-right">-15.7018131902</td>
|
|
|
|
|
<td class="org-right">0.24752370</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2261065833</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">44</td>
|
|
|
|
|
<td class="org-right">-15.8890274854</td>
|
|
|
|
|
<td class="org-right">0.33899326</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">219</td>
|
|
|
|
|
<td class="org-right">-17.2347208976</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">44</td>
|
|
|
|
|
<td class="org-right">-15.8852236174</td>
|
|
|
|
|
<td class="org-right">0.35141145</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">1699</td>
|
|
|
|
|
<td class="org-right">-17.2565233809</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">387</td>
|
|
|
|
|
<td class="org-right">-15.8977227918</td>
|
|
|
|
|
<td class="org-right">0.36071475</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">13362</td>
|
|
|
|
|
<td class="org-right">-17.2763408603</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">1133</td>
|
|
|
|
|
<td class="org-right">-15.9062325977</td>
|
|
|
|
|
<td class="org-right">0.37202243</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">25673</td>
|
|
|
|
|
<td class="org-right">-17.2765522162</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">2291</td>
|
|
|
|
|
<td class="org-right">-15.9076662553</td>
|
|
|
|
|
<td class="org-right">0.37080013</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">207475</td>
|
|
|
|
|
<td class="org-right">-17.2553166617</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">9594</td>
|
|
|
|
|
<td class="org-right">-15.8963737107</td>
|
|
|
|
|
<td class="org-right">0.36085712</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">858123</td>
|
|
|
|
|
<td class="org-right">-17.2436535008</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">21911</td>
|
|
|
|
|
<td class="org-right">-15.8895990392</td>
|
|
|
|
|
<td class="org-right">0.35596863</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">1621513</td>
|
|
|
|
|
<td class="org-right">-17.2363656023</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">18329</td>
|
|
|
|
|
<td class="org-right">-15.8850079618</td>
|
|
|
|
|
<td class="org-right">0.35327181</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">1629655</td>
|
|
|
|
|
<td class="org-right">-17.2333460576</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">21941</td>
|
|
|
|
|
<td class="org-right">-15.8832438185</td>
|
|
|
|
|
<td class="org-right">0.35201640</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">1643301</td>
|
|
|
|
|
<td class="org-right">-17.2322131312</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">42217</td>
|
|
|
|
|
<td class="org-right">-15.8827440572</td>
|
|
|
|
|
<td class="org-right">0.35138324</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-right">1631982</td>
|
|
|
|
|
<td class="org-right">-17.2316182511</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right">282793</td>
|
|
|
|
|
<td class="org-right">-15.8825637842</td>
|
|
|
|
|
<td class="org-right">0.35096863</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-17.23217115</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-0.4990429175</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-15.88257866</td>
|
|
|
|
|
<td class="org-right">0.35150666</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="h2o-tz-bfd-ecmd.png" alt="h2o-tz-bfd-ecmd.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
2020-04-28 11:35:58 +02:00
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org076d774" class="outline-4">
|
|
|
|
|
<h4 id="org076d774"><span class="section-number-4">1.4.6</span> Analyzis of coefficients</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-4-6">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="./coefs-h2o.png" alt="coefs-h2o.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
2020-04-28 11:35:58 +02:00
|
|
|
</div>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orgf7a0d6d" class="outline-3">
|
|
|
|
|
<h3 id="orgf7a0d6d"><span class="section-number-3">1.5</span> <span class="todo TODO">TODO</span> cc-pVQZ-BFD</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-1-5">
|
2020-04-28 11:35:58 +02:00
|
|
|
<pre class="example">
|
2020-06-08 01:23:18 +02:00
|
|
|
HYDROGEN
|
|
|
|
|
S 9
|
|
|
|
|
1 0.013000 0.000706
|
|
|
|
|
2 0.029900 -0.002119
|
|
|
|
|
3 0.068770 0.057693
|
|
|
|
|
4 0.158170 0.230695
|
|
|
|
|
5 0.363792 0.277612
|
|
|
|
|
6 0.836721 0.169833
|
|
|
|
|
7 1.924458 0.097443
|
|
|
|
|
8 4.426254 0.029966
|
|
|
|
|
9 10.180385 -0.000452
|
|
|
|
|
S 1
|
|
|
|
|
1 0.120599 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 0.404783 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 0.715129 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.003000 0.001242
|
|
|
|
|
2 0.007800 -0.000913
|
|
|
|
|
3 0.020281 -0.000054
|
|
|
|
|
4 0.052730 -0.000238
|
|
|
|
|
5 0.137097 -0.011530
|
|
|
|
|
6 0.356451 -0.018235
|
|
|
|
|
7 0.926774 -0.013929
|
|
|
|
|
8 2.409612 -0.009395
|
|
|
|
|
9 6.264991 -0.000347
|
|
|
|
|
P 1
|
|
|
|
|
1 0.774536 1.000000
|
|
|
|
|
P 1
|
|
|
|
|
1 0.263038 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 2.315883 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.636656 1.000000
|
|
|
|
|
F 1
|
|
|
|
|
1 1.130819 1.000000
|
|
|
|
|
|
|
|
|
|
OXYGEN
|
|
|
|
|
S 9
|
|
|
|
|
1 0.125346 0.055741
|
|
|
|
|
2 0.268022 0.304848
|
|
|
|
|
3 0.573098 0.453752
|
|
|
|
|
4 1.225429 0.295926
|
|
|
|
|
5 2.620277 0.019567
|
|
|
|
|
6 5.602818 -0.128627
|
|
|
|
|
7 11.980245 0.012024
|
|
|
|
|
8 25.616801 0.000407
|
|
|
|
|
9 54.775216 -0.000076
|
|
|
|
|
S 1
|
|
|
|
|
1 0.224380 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 0.843157 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 1.351771 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.083598 0.044958
|
|
|
|
|
2 0.167017 0.150175
|
|
|
|
|
3 0.333673 0.255999
|
|
|
|
|
4 0.666627 0.281879
|
|
|
|
|
5 1.331816 0.242835
|
|
|
|
|
6 2.660761 0.161134
|
|
|
|
|
7 5.315785 0.082308
|
|
|
|
|
8 10.620108 0.039899
|
|
|
|
|
9 21.217318 0.004679
|
|
|
|
|
P 1
|
|
|
|
|
1 0.148562 1.000000
|
|
|
|
|
P 1
|
|
|
|
|
1 0.452364 1.000000
|
|
|
|
|
P 1
|
|
|
|
|
1 1.106737 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.455711 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 1.344331 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 4.008867 1.000000
|
|
|
|
|
F 1
|
|
|
|
|
1 0.876289 1.000000
|
|
|
|
|
F 1
|
|
|
|
|
1 2.763115 1.000000
|
|
|
|
|
G 1
|
|
|
|
|
1 1.759081 1.000000
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
139 AOs, 114 MOs
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orgd7b9547" class="outline-4">
|
|
|
|
|
<h4 id="orgd7b9547"><span class="section-number-4">1.5.1</span> HF energy:</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-5-1">
|
2020-04-28 11:35:58 +02:00
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-16.95323238971265</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.4999159485752356</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.70838239857190</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org105f623" class="outline-4">
|
|
|
|
|
<h4 id="org105f623"><span class="section-number-4">1.5.2</span> CCSD(T) dissociation energy: ??? au</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org2ae3ee1" class="outline-4">
|
|
|
|
|
<h4 id="org2ae3ee1"><span class="section-number-4">1.5.3</span> CIPSI with natural orbitals</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-1-5-3">
|
|
|
|
|
<table id="org8954969" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H<sub>2</sub>O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">H</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">O</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2550713148646</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.498770397586525</td>
|
|
|
|
|
<td class="org-right">41</td>
|
|
|
|
|
<td class="org-right">-15.8945440099478</td>
|
|
|
|
|
<td class="org-right">0.36298651</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">23</td>
|
|
|
|
|
<td class="org-right">-17.2544983309796</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.498943556678728</td>
|
|
|
|
|
<td class="org-right">39</td>
|
|
|
|
|
<td class="org-right">-15.8927491298105</td>
|
|
|
|
|
<td class="org-right">0.36386209</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">214</td>
|
|
|
|
|
<td class="org-right">-17.2631125033426</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.501238867081562</td>
|
|
|
|
|
<td class="org-right">88</td>
|
|
|
|
|
<td class="org-right">-15.9015447645282</td>
|
|
|
|
|
<td class="org-right">0.35909000</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">3355</td>
|
|
|
|
|
<td class="org-right">-17.2753425267816</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.503289490954576</td>
|
|
|
|
|
<td class="org-right">369</td>
|
|
|
|
|
<td class="org-right">-15.9156299499914</td>
|
|
|
|
|
<td class="org-right">0.35313359</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">24685</td>
|
|
|
|
|
<td class="org-right">-17.2791002023973</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.502729685060127</td>
|
|
|
|
|
<td class="org-right">2152</td>
|
|
|
|
|
<td class="org-right">-15.9216014051348</td>
|
|
|
|
|
<td class="org-right">0.35203943</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">51016</td>
|
|
|
|
|
<td class="org-right">-17.2763349199718</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.501722057158799</td>
|
|
|
|
|
<td class="org-right">4324</td>
|
|
|
|
|
<td class="org-right">-15.9193017992612</td>
|
|
|
|
|
<td class="org-right">0.35358901</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">832153</td>
|
|
|
|
|
<td class="org-right">-17.2646439398390</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.500400995599045</td>
|
|
|
|
|
<td class="org-right">14431</td>
|
|
|
|
|
<td class="org-right">-15.9068519442068</td>
|
|
|
|
|
<td class="org-right">0.35699000</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">1657867</td>
|
|
|
|
|
<td class="org-right">-17.2591970797300</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.500081369220756</td>
|
|
|
|
|
<td class="org-right">30186</td>
|
|
|
|
|
<td class="org-right">-15.9011704544825</td>
|
|
|
|
|
<td class="org-right">0.35786389</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">3393009</td>
|
|
|
|
|
<td class="org-right">-17.2568806209183</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499955311987831</td>
|
|
|
|
|
<td class="org-right">94180</td>
|
|
|
|
|
<td class="org-right">-15.8985952759131</td>
|
|
|
|
|
<td class="org-right">0.35837472</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">6849236</td>
|
|
|
|
|
<td class="org-right">-17.2565805594566</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499924811823201</td>
|
|
|
|
|
<td class="org-right">101131</td>
|
|
|
|
|
<td class="org-right">-15.8978811997698</td>
|
|
|
|
|
<td class="org-right">0.35884974</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">6501453</td>
|
|
|
|
|
<td class="org-right">-17.2563271562921</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499917882290281</td>
|
|
|
|
|
<td class="org-right">94108</td>
|
|
|
|
|
<td class="org-right">-15.8976152329438</td>
|
|
|
|
|
<td class="org-right">0.35887616</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-right">6555322</td>
|
|
|
|
|
<td class="org-right">-17.2555127230293</td>
|
|
|
|
|
<td class="org-right">1</td>
|
|
|
|
|
<td class="org-right">-0.499915948575730</td>
|
|
|
|
|
<td class="org-right">1614219</td>
|
|
|
|
|
<td class="org-right">-15.8976190012628</td>
|
|
|
|
|
<td class="org-right">0.35806182</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-17.25606450</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-0.499915948575730</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-15.89763971</td>
|
|
|
|
|
<td class="org-right">0.35859289</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="h2o-qz-bfd.png" alt="h2o-qz-bfd.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orgb938b0f" class="outline-2">
|
|
|
|
|
<h2 id="orgb938b0f"><span class="section-number-2">2</span> C<sub>2</sub></h2>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-2" id="text-2">
|
|
|
|
|
<p>
|
|
|
|
|
Data taken from <a href="10.1021/ct300504f">10.1021/ct300504f</a>
|
|
|
|
|
Reference atomization energy : 146.9(5) kcal/mol = 0.2341(8) au
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org6027850" class="outline-3">
|
|
|
|
|
<h3 id="org6027850"><span class="section-number-3">2.1</span> XYZ file</h3>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-3" id="text-2-1">
|
|
|
|
|
<p>
|
|
|
|
|
Same Geometry as in <a href="10.1021/ct300504f">10.1021/ct300504f</a>
|
|
|
|
|
</p>
|
|
|
|
|
<pre class="example">
|
2020-06-08 01:23:18 +02:00
|
|
|
2
|
|
|
|
|
C2
|
|
|
|
|
C 0. 0. -0.62125
|
|
|
|
|
C 0. 0. 0.62125
|
2020-04-28 11:35:58 +02:00
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
Nuclear repulsion energy : 6.814354426334003
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orgec9592d" class="outline-3">
|
|
|
|
|
<h3 id="orgec9592d"><span class="section-number-3">2.2</span> Pseudopotential</h3>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-3" id="text-2-2">
|
|
|
|
|
<pre class="example">
|
2020-06-08 01:23:18 +02:00
|
|
|
C GEN 2 1
|
|
|
|
|
3
|
|
|
|
|
4.00000000 1 8.35973821
|
|
|
|
|
33.43895285 3 4.48361888
|
|
|
|
|
-19.17537323 2 3.93831258
|
|
|
|
|
1
|
|
|
|
|
22.55164191 2 5.02991637
|
|
|
|
|
|
2020-04-28 11:35:58 +02:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org02a883c" class="outline-4">
|
|
|
|
|
<h4 id="org02a883c"><span class="section-number-4">2.2.1</span> cc-pVDZ-BFD</h4>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-1">
|
|
|
|
|
<pre class="example">
|
|
|
|
|
CARBON
|
|
|
|
|
S 9
|
|
|
|
|
1 0.051344 0.013991
|
|
|
|
|
2 0.102619 0.169852
|
|
|
|
|
3 0.205100 0.397529
|
|
|
|
|
4 0.409924 0.380369
|
|
|
|
|
5 0.819297 0.180113
|
|
|
|
|
6 1.637494 -0.033512
|
|
|
|
|
7 3.272791 -0.121499
|
|
|
|
|
8 6.541187 0.015176
|
|
|
|
|
9 13.073594 -0.000705
|
|
|
|
|
S 1
|
|
|
|
|
1 0.127852 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.029281 0.001787
|
|
|
|
|
2 0.058547 0.050426
|
|
|
|
|
3 0.117063 0.191634
|
|
|
|
|
4 0.234064 0.302667
|
|
|
|
|
5 0.468003 0.289868
|
|
|
|
|
6 0.935757 0.210979
|
|
|
|
|
7 1.871016 0.112024
|
|
|
|
|
8 3.741035 0.054425
|
|
|
|
|
9 7.480076 0.021931
|
|
|
|
|
P 1
|
|
|
|
|
1 0.149161 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.561160 1.000000
|
|
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
28 AOs, 26 MOs
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="orga1f6520"></a>HF energy:<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-1-1">
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2</td>
|
|
|
|
|
<td class="org-right">-10.67893455005543</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.328989707682060</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="org03a01db"></a>i-FCIQMC dissociation energy: 129.95(8) kcal/mol = 0.2071(1) au<br /></li>
|
|
|
|
|
<li><a id="orgfa75d62"></a>CIPSI with natural orbitals<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-1-3">
|
2020-06-08 01:23:18 +02:00
|
|
|
<table id="org958f69e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">C<sub>2</sub></th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">C</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">22</td>
|
|
|
|
|
<td class="org-right">-5.41505706988073</td>
|
|
|
|
|
<td class="org-right">-10.830114</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">9</td>
|
|
|
|
|
<td class="org-right">-5.41545184840256</td>
|
|
|
|
|
<td class="org-right">-10.830904</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">21</td>
|
|
|
|
|
<td class="org-right">-5.42042892115798</td>
|
|
|
|
|
<td class="org-right">-10.840858</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">135</td>
|
|
|
|
|
<td class="org-right">-5.42445651484712</td>
|
|
|
|
|
<td class="org-right">-10.848913</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">52960</td>
|
|
|
|
|
<td class="org-right">-11.0308445085580</td>
|
|
|
|
|
<td class="org-right">163</td>
|
|
|
|
|
<td class="org-right">-5.42281416310061</td>
|
|
|
|
|
<td class="org-right">0.18521618</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">104403</td>
|
|
|
|
|
<td class="org-right">-11.0323357336759</td>
|
|
|
|
|
<td class="org-right">330</td>
|
|
|
|
|
<td class="org-right">-5.42008673295876</td>
|
|
|
|
|
<td class="org-right">0.19216227</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">408078</td>
|
|
|
|
|
<td class="org-right">-11.0314245120875</td>
|
|
|
|
|
<td class="org-right">509</td>
|
|
|
|
|
<td class="org-right">-5.41456475332999</td>
|
|
|
|
|
<td class="org-right">0.20229501</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">822205</td>
|
|
|
|
|
<td class="org-right">-11.0291998069478</td>
|
|
|
|
|
<td class="org-right">513</td>
|
|
|
|
|
<td class="org-right">-5.41233203015442</td>
|
|
|
|
|
<td class="org-right">0.20453575</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">703001</td>
|
|
|
|
|
<td class="org-right">-11.0267092471890</td>
|
|
|
|
|
<td class="org-right">511</td>
|
|
|
|
|
<td class="org-right">-5.41095120348554</td>
|
|
|
|
|
<td class="org-right">0.20480684</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">715415</td>
|
|
|
|
|
<td class="org-right">-11.0251197032813</td>
|
|
|
|
|
<td class="org-right">498</td>
|
|
|
|
|
<td class="org-right">-5.41028104327860</td>
|
|
|
|
|
<td class="org-right">0.20455762</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">1421782</td>
|
|
|
|
|
<td class="org-right">-11.0243736638120</td>
|
|
|
|
|
<td class="org-right">498</td>
|
|
|
|
|
<td class="org-right">-5.40994218754541</td>
|
|
|
|
|
<td class="org-right">0.20448929</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-right">722672</td>
|
|
|
|
|
<td class="org-right">-11.0229208360228</td>
|
|
|
|
|
<td class="org-right">498</td>
|
|
|
|
|
<td class="org-right">-5.40958049910186</td>
|
|
|
|
|
<td class="org-right">0.20375984</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">-11.02347855</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-5.40960365</td>
|
|
|
|
|
<td class="org-right">0.20427125</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="c2-dz-bfd.png" alt="c2-dz-bfd.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="orgb49b98c"></a>QMC<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-1-4">
|
2020-06-08 01:23:18 +02:00
|
|
|
<table id="org92fbfda" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">C<sub>2</sub></th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">C</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(DMC)</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right">E<sub>atomization</sub></th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">22</td>
|
|
|
|
|
<td class="org-right">-5.4167052434</td>
|
|
|
|
|
<td class="org-right">0.0000222156</td>
|
|
|
|
|
<td class="org-right">-10.833410 - NA</td>
|
|
|
|
|
<td class="org-right">sqrt(9.8706577e-10 + NA<sup>2</sup>)</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">9</td>
|
|
|
|
|
<td class="org-right">-5.4165906853</td>
|
|
|
|
|
<td class="org-right">0.0000221124</td>
|
|
|
|
|
<td class="org-right">-10.833181 - NA</td>
|
|
|
|
|
<td class="org-right">sqrt(9.7791647e-10 + NA<sup>2</sup>)</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">21</td>
|
|
|
|
|
<td class="org-right">-5.4188382207</td>
|
|
|
|
|
<td class="org-right">0.0000229444</td>
|
|
|
|
|
<td class="org-right">-10.837676 - NA</td>
|
|
|
|
|
<td class="org-right">sqrt(1.0528910e-9 + NA<sup>2</sup>)</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">NA</td>
|
|
|
|
|
<td class="org-right">135</td>
|
|
|
|
|
<td class="org-right">-5.4223620093</td>
|
|
|
|
|
<td class="org-right">0.0000352887</td>
|
|
|
|
|
<td class="org-right">-10.844724 - NA</td>
|
|
|
|
|
<td class="org-right">sqrt(2.4905847e-9 + NA<sup>2</sup>)</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-right">52960</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0824209839</td>
|
|
|
|
|
<td class="org-right">0.0002919653</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">163</td>
|
|
|
|
|
<td class="org-right">-5.4269017472</td>
|
|
|
|
|
<td class="org-right">0.0000303835</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22861749</td>
|
|
|
|
|
<td class="org-right">2.9511023e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-right">104403</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0883588662</td>
|
|
|
|
|
<td class="org-right">0.0003090548</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">330</td>
|
|
|
|
|
<td class="org-right">-5.4297546085</td>
|
|
|
|
|
<td class="org-right">0.0000282413</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22884965</td>
|
|
|
|
|
<td class="org-right">3.1162479e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-right">408078</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0922216603</td>
|
|
|
|
|
<td class="org-right">0.0003714282</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">509</td>
|
|
|
|
|
<td class="org-right">-5.4319232617</td>
|
|
|
|
|
<td class="org-right">0.0000273252</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22837514</td>
|
|
|
|
|
<td class="org-right">3.7343305e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-right">822205</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0917742794</td>
|
|
|
|
|
<td class="org-right">0.0007445867</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">513</td>
|
|
|
|
|
<td class="org-right">-5.4320468517</td>
|
|
|
|
|
<td class="org-right">0.0000326056</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22768058</td>
|
|
|
|
|
<td class="org-right">7.4601314e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-right">703001</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0917756277</td>
|
|
|
|
|
<td class="org-right">0.0005178753</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">511</td>
|
|
|
|
|
<td class="org-right">-5.4319428879</td>
|
|
|
|
|
<td class="org-right">0.0000258094</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22788985</td>
|
|
|
|
|
<td class="org-right">5.1915997e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-right">715415</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0911492931</td>
|
|
|
|
|
<td class="org-right">0.0005317107</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">498</td>
|
|
|
|
|
<td class="org-right">-5.4318199101</td>
|
|
|
|
|
<td class="org-right">0.0000282036</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22750947</td>
|
|
|
|
|
<td class="org-right">5.3320461e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-right">1421782</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0904822882</td>
|
|
|
|
|
<td class="org-right">0.0009636942</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">498</td>
|
|
|
|
|
<td class="org-right">-5.4318044503</td>
|
|
|
|
|
<td class="org-right">0.0000339472</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22687339</td>
|
|
|
|
|
<td class="org-right">9.6488929e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">inf</td>
|
|
|
|
|
<td class="org-right">722672</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">-11.0906232109</td>
|
|
|
|
|
<td class="org-right">0.0004176631</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
<td class="org-right">498</td>
|
|
|
|
|
<td class="org-right">-5.4317735738</td>
|
|
|
|
|
<td class="org-right">0.0000258448</td>
|
2020-06-08 01:23:18 +02:00
|
|
|
<td class="org-right">0.22707606</td>
|
|
|
|
|
<td class="org-right">4.1925931e-4</td>
|
2020-04-28 11:35:58 +02:00
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="c2-dz-bfd-qmc.png" alt="c2-dz-bfd-qmc.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="org0c533bd"></a>Analyzis of coefficients<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-1-5">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="./coefs-c2.png" alt="coefs-c2.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orgfa058e4" class="outline-4">
|
|
|
|
|
<h4 id="orgfa058e4"><span class="section-number-4">2.2.2</span> cc-pVTZ-BFD</h4>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-2">
|
|
|
|
|
<pre class="example">
|
|
|
|
|
CARBON
|
|
|
|
|
S 9
|
|
|
|
|
1 0.051344 0.013991
|
|
|
|
|
2 0.102619 0.169852
|
|
|
|
|
3 0.205100 0.397529
|
|
|
|
|
4 0.409924 0.380369
|
|
|
|
|
5 0.819297 0.180113
|
|
|
|
|
6 1.637494 -0.033512
|
|
|
|
|
7 3.272791 -0.121499
|
|
|
|
|
8 6.541187 0.015176
|
|
|
|
|
9 13.073594 -0.000705
|
|
|
|
|
S 1
|
|
|
|
|
1 0.921552 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 0.132800 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.029281 0.001787
|
|
|
|
|
2 0.058547 0.050426
|
|
|
|
|
3 0.117063 0.191634
|
|
|
|
|
4 0.234064 0.302667
|
|
|
|
|
5 0.468003 0.289868
|
|
|
|
|
6 0.935757 0.210979
|
|
|
|
|
7 1.871016 0.112024
|
|
|
|
|
8 3.741035 0.054425
|
|
|
|
|
9 7.480076 0.021931
|
|
|
|
|
P 1
|
|
|
|
|
1 0.126772 1.000000
|
|
|
|
|
P 1
|
|
|
|
|
1 0.376742 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.329486 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 1.141611 1.000000
|
|
|
|
|
F 1
|
|
|
|
|
1 0.773485 1.000000
|
|
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
68 AOs, 58 MOs
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="org6ad655f"></a>HF energy:<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-2-1">
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="org7a4b7af"></a>i-FCIQMC dissociation energy: 139.69(8) kcal/mol = 0.2226(1) au<br /></li>
|
|
|
|
|
<li><a id="org66b705c"></a>CIPSI with natural orbitals<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-2-3">
|
2020-06-08 01:23:18 +02:00
|
|
|
<table id="orgac9240d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-left">C<sub>2</sub></th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">C</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
|
|
|
<th scope="col" class="org-left">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-left">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">E(CIPSI)</th>
|
|
|
|
|
<th scope="col" class="org-left">E<sub>atomization</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.e-6</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">17</td>
|
|
|
|
|
<td class="org-right">-5.41553696548016</td>
|
|
|
|
|
<td class="org-left">-10.831074 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.20</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">17</td>
|
|
|
|
|
<td class="org-right">-5.41613005236001</td>
|
|
|
|
|
<td class="org-left">-10.832260 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.30</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">38</td>
|
|
|
|
|
<td class="org-right">-5.42137104699040</td>
|
|
|
|
|
<td class="org-left">-10.842742 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">138</td>
|
|
|
|
|
<td class="org-right">-5.42636764143841</td>
|
|
|
|
|
<td class="org-left">-10.852735 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">0.75</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">270</td>
|
|
|
|
|
<td class="org-right">-5.42679122653394</td>
|
|
|
|
|
<td class="org-left">-10.853582 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">528</td>
|
|
|
|
|
<td class="org-right">-5.42639163352912</td>
|
|
|
|
|
<td class="org-left">-10.852783 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">1077</td>
|
|
|
|
|
<td class="org-right">-5.42634487557905</td>
|
|
|
|
|
<td class="org-left">-10.852690 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">1034</td>
|
|
|
|
|
<td class="org-right">-5.42684001117528</td>
|
|
|
|
|
<td class="org-left">-10.853680 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">2172</td>
|
|
|
|
|
<td class="org-right">-5.42757813990369</td>
|
|
|
|
|
<td class="org-left">-10.855156 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">2160</td>
|
|
|
|
|
<td class="org-right">-5.42782845289081</td>
|
|
|
|
|
<td class="org-left">-10.855657 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">2166</td>
|
|
|
|
|
<td class="org-right">-5.42790762317720</td>
|
|
|
|
|
<td class="org-left">-10.855815 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-left">722672</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-right">2156</td>
|
|
|
|
|
<td class="org-right">-5.42791084828515</td>
|
|
|
|
|
<td class="org-left">-10.855822 - NA</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">-11.02343265</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">-5.42800915</td>
|
|
|
|
|
<td class="org-left">0.16741435</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="c2-tz-bfd.png" alt="c2-tz-bfd.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-org4e429d5" class="outline-4">
|
|
|
|
|
<h4 id="org4e429d5"><span class="section-number-4">2.2.3</span> cc-pVQZ-BFD</h4>
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
|
|
|
<pre class="example">
|
|
|
|
|
CARBON
|
|
|
|
|
S 9
|
|
|
|
|
1 0.051344 0.013991
|
|
|
|
|
2 0.102619 0.169852
|
|
|
|
|
3 0.205100 0.397529
|
|
|
|
|
4 0.409924 0.380369
|
|
|
|
|
5 0.819297 0.180113
|
|
|
|
|
6 1.637494 -0.033512
|
|
|
|
|
7 3.272791 -0.121499
|
|
|
|
|
8 6.541187 0.015176
|
|
|
|
|
9 13.073594 -0.000705
|
|
|
|
|
S 1
|
|
|
|
|
1 0.109576 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 0.846879 1.000000
|
|
|
|
|
S 1
|
|
|
|
|
1 0.269659 1.000000
|
|
|
|
|
P 9
|
|
|
|
|
1 0.029281 0.001787
|
|
|
|
|
2 0.058547 0.050426
|
|
|
|
|
3 0.117063 0.191634
|
|
|
|
|
4 0.234064 0.302667
|
|
|
|
|
5 0.468003 0.289868
|
|
|
|
|
6 0.935757 0.210979
|
|
|
|
|
7 1.871016 0.112024
|
|
|
|
|
8 3.741035 0.054425
|
|
|
|
|
9 7.480076 0.021931
|
|
|
|
|
P 1
|
|
|
|
|
1 0.105389 1.000000
|
|
|
|
|
P 1
|
|
|
|
|
1 0.313254 1.000000
|
|
|
|
|
P 1
|
|
|
|
|
1 0.804681 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.240171 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 0.684884 1.000000
|
|
|
|
|
D 1
|
|
|
|
|
1 2.013760 1.000000
|
|
|
|
|
F 1
|
|
|
|
|
1 0.457302 1.000000
|
|
|
|
|
F 1
|
|
|
|
|
1 1.324930 1.000000
|
|
|
|
|
G 1
|
|
|
|
|
1 1.034180 1.000000
|
|
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
<p>
|
|
|
|
|
138 AOs, _ MOs
|
|
|
|
|
HF energy:
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="orgc0cd118"></a>HF energy:<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-3-1">
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
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</tr>
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<tr>
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<td class="org-left">C</td>
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<td class="org-left"> </td>
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</tr>
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</tbody>
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</table>
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</div>
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|
</li>
|
2020-06-08 01:23:18 +02:00
|
|
|
<li><a id="orgacfce0d"></a>CCSD(T) dissociation energy: ??? au<br /></li>
|
|
|
|
|
<li><a id="org1d57704"></a>CIPSI with natural orbitals<br />
|
2020-04-28 11:35:58 +02:00
|
|
|
<div class="outline-text-5" id="text-2-2-3-3">
|
2020-06-08 01:23:18 +02:00
|
|
|
<table id="org5a9c4e3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2020-04-28 11:35:58 +02:00
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<colgroup>
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<col class="org-right" />
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-right" />
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</colgroup>
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<thead>
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<tr>
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<th scope="col" class="org-right"> </th>
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<th scope="col" class="org-left">C<sub>2</sub></th>
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<th scope="col" class="org-left"> </th>
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<th scope="col" class="org-left">C</th>
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<th scope="col" class="org-left"> </th>
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<th scope="col" class="org-right"> </th>
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</tr>
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<tr>
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<th scope="col" class="org-right">\(\mu\)</th>
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<th scope="col" class="org-left">N<sub>det</sub></th>
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<th scope="col" class="org-left">E(CIPSI)</th>
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<th scope="col" class="org-left">N<sub>det</sub></th>
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<th scope="col" class="org-left">E(CIPSI)</th>
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<th scope="col" class="org-right">E<sub>atomization</sub></th>
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</tr>
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</thead>
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<tbody>
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<tr>
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<td class="org-right">1.e-6</td>
|
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<td class="org-left"> </td>
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|
<td class="org-left"> </td>
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<td class="org-left"> </td>
|
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<td class="org-left"> </td>
|
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<td class="org-right">0.</td>
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</tr>
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<tr>
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<td class="org-right">0.20</td>
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<td class="org-left"> </td>
|
|
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|
<td class="org-left"> </td>
|
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|
<td class="org-left"> </td>
|
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<td class="org-left"> </td>
|
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|
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<td class="org-right">0.</td>
|
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</tr>
|
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<tr>
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<td class="org-right">0.30</td>
|
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<td class="org-left"> </td>
|
|
|
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|
<td class="org-left"> </td>
|
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|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
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</tr>
|
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|
|
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|
|
|
|
<tr>
|
|
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|
<td class="org-right">0.50</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
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|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
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|
<td class="org-right">0.75</td>
|
|
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|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
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|
<td class="org-right">1.00</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">1.75</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">2.50</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">3.80</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">5.70</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">8.50</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">\(\infty\)</td>
|
|
|
|
|
<td class="org-left">722672</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">0.</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-right">ExFCI</td>
|
|
|
|
|
<td class="org-left">NA</td>
|
|
|
|
|
<td class="org-left">-11.02343265</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left">-5.40960365</td>
|
|
|
|
|
<td class="org-right">0.20422535</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2020-06-08 01:23:18 +02:00
|
|
|
<div id="outline-container-orga73eeff" class="outline-3">
|
|
|
|
|
<h3 id="orga73eeff"><span class="section-number-3">2.3</span> G2, \(\mu=1/2\)</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-2-3">
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org5fcc53c" class="outline-4">
|
|
|
|
|
<h4 id="org5fcc53c"><span class="section-number-4">2.3.1</span> FCI avec extrapolation</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org892027e" class="outline-4">
|
|
|
|
|
<h4 id="org892027e"><span class="section-number-4">2.3.2</span> FCI avec mu=0.5, mu=1.0</h4>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org27eb3ac" class="outline-2">
|
|
|
|
|
<h2 id="org27eb3ac"><span class="section-number-2">3</span> G2</h2>
|
|
|
|
|
<div class="outline-text-2" id="text-3">
|
|
|
|
|
<p>
|
|
|
|
|
Determinant localization approximation
|
|
|
|
|
J. Chem. Phys. 151, 134105 (2019); <a href="https://doi.org/10.1063/1.5119729">https://doi.org/10.1063/1.5119729</a>
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-org04e0beb" class="outline-3">
|
|
|
|
|
<h3 id="org04e0beb"><span class="section-number-3">3.1</span> pVDZ, BFD</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-3-1">
|
|
|
|
|
<p>
|
|
|
|
|
NaCl and BeH removed because of pseudopotential instabilities in QMC
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgbaa1d92" class="outline-4">
|
|
|
|
|
<h4 id="orgbaa1d92"><span class="section-number-4">3.1.1</span> CCSD(T)/cc-pVDZ : 22.89</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgda561b9" class="outline-4">
|
|
|
|
|
<h4 id="orgda561b9"><span class="section-number-4">3.1.2</span> <span class="todo TODO">TODO</span> CCSD(T)/VDZ-BFD :</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgf66697a" class="outline-4">
|
|
|
|
|
<h4 id="orgf66697a"><span class="section-number-4">3.1.3</span> PBE0/VDZ-BFD : 11.38</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgd7d50eb" class="outline-4">
|
|
|
|
|
<h4 id="orgd7d50eb"><span class="section-number-4">3.1.4</span> <span class="done DONE">DONE</span> \(\mu=0\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-1-4">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org1371539"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org2a67711"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-4-1-1">
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.993248</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.415055</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.939962</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.186526</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.497467</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.200658</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.781514</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.022632</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.892648</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.462366</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.108549</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.762685</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.558892</td>
|
|
|
|
|
<td class="org-right">0.068177</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">-7.042813</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.471755</td>
|
|
|
|
|
<td class="org-right">0.646709</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">2.704245</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.725077</td>
|
|
|
|
|
<td class="org-right">0.905097</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">3.826163</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.956921</td>
|
|
|
|
|
<td class="org-right">1.142007</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">3.204438</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.693763</td>
|
|
|
|
|
<td class="org-right">0.283774</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-3.216921</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.717840</td>
|
|
|
|
|
<td class="org-right">0.307850</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">2.352985</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.400854</td>
|
|
|
|
|
<td class="org-right">0.493396</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">1.629309</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.481099</td>
|
|
|
|
|
<td class="org-right">0.633680</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">1.681825</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.076189</td>
|
|
|
|
|
<td class="org-right">0.671265</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">0.605321</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.046751</td>
|
|
|
|
|
<td class="org-right">0.134228</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">0.205939</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.973622</td>
|
|
|
|
|
<td class="org-right">0.093699</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-0.189045</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.225341</td>
|
|
|
|
|
<td class="org-right">0.098854</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-0.782028</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.939725</td>
|
|
|
|
|
<td class="org-right">0.107115</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">1.515226</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.442585</td>
|
|
|
|
|
<td class="org-right">0.246016</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-26.847116</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.720796</td>
|
|
|
|
|
<td class="org-right">0.413093</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-0.381048</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.836720</td>
|
|
|
|
|
<td class="org-right">0.636369</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">9.393025</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.798392</td>
|
|
|
|
|
<td class="org-right">0.274788</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">0.494574</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.441597</td>
|
|
|
|
|
<td class="org-right">0.068546</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">3.982102</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.906458</td>
|
|
|
|
|
<td class="org-right">0.603820</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">4.468077</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.246706</td>
|
|
|
|
|
<td class="org-right">0.359123</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-8.017457</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.202083</td>
|
|
|
|
|
<td class="org-right">0.421852</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-4.736392</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.389764</td>
|
|
|
|
|
<td class="org-right">0.286281</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-3.588781</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.114576</td>
|
|
|
|
|
<td class="org-right">0.817003</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-1.064732</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.268126</td>
|
|
|
|
|
<td class="org-right">0.754653</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-1.473010</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.604810</td>
|
|
|
|
|
<td class="org-right">0.167381</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-2.271269</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.198541</td>
|
|
|
|
|
<td class="org-right">0.504504</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">4.771874</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.259685</td>
|
|
|
|
|
<td class="org-right">0.454514</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">6.158611</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.897718</td>
|
|
|
|
|
<td class="org-right">0.213725</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-7.765617</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.590638</td>
|
|
|
|
|
<td class="org-right">0.260560</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-2.597620</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.428520</td>
|
|
|
|
|
<td class="org-right">0.027205</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-7.338974</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.594032</td>
|
|
|
|
|
<td class="org-right">0.206849</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-9.507551</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.782772</td>
|
|
|
|
|
<td class="org-right">0.084647</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-4.883785</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.930508</td>
|
|
|
|
|
<td class="org-right">0.367480</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">1.807460</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.248736</td>
|
|
|
|
|
<td class="org-right">0.695840</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-2.359744</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.388095</td>
|
|
|
|
|
<td class="org-right">0.342830</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">198.312096</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.269817</td>
|
|
|
|
|
<td class="org-right">0.307223</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">94.015154</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.415376</td>
|
|
|
|
|
<td class="org-right">0.136395</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">1.816514</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.068741</td>
|
|
|
|
|
<td class="org-right">0.292293</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">1.187657</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.744362</td>
|
|
|
|
|
<td class="org-right">0.470447</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-3.170923</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.928710</td>
|
|
|
|
|
<td class="org-right">0.254548</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">6.305391</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.991062</td>
|
|
|
|
|
<td class="org-right">0.205765</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">8.386935</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.556890</td>
|
|
|
|
|
<td class="org-right">0.166774</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-2.149705</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.108145</td>
|
|
|
|
|
<td class="org-right">0.183412</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-1.623726</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.698618</td>
|
|
|
|
|
<td class="org-right">0.241318</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-1.683255</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.331879</td>
|
|
|
|
|
<td class="org-right">0.377111</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-7.460633</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.387698</td>
|
|
|
|
|
<td class="org-right">0.170601</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">4.142107</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.650866</td>
|
|
|
|
|
<td class="org-right">0.125495</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">2.820832</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.327698</td>
|
|
|
|
|
<td class="org-right">0.817524</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-19.751344</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.991820</td>
|
|
|
|
|
<td class="org-right">0.234201</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-5.521651</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.962913</td>
|
|
|
|
|
<td class="org-right">0.205294</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-2.953238</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.603913</td>
|
|
|
|
|
<td class="org-right">0.348826</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-8.894184</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.249393</td>
|
|
|
|
|
<td class="org-right">0.496839</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-11.396495</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.946839</td>
|
|
|
|
|
<td class="org-right">0.291505</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-9.534924</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.278211</td>
|
|
|
|
|
<td class="org-right">0.384366</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-18.846905</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.199468</td>
|
|
|
|
|
<td class="org-right">0.198271</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-1.524245</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">MAD</td>
|
|
|
|
|
<td class="org-right">10.079327109090906</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="org0c9e623"></a>MAD = 10.08<br /></li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="org7c1ecc4"></a>QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orga721441"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-4-2-1">
|
|
|
|
|
<table id="org57dc49a" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Reference</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.998195</td>
|
|
|
|
|
<td class="org-right">0.000084</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000119</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.416566</td>
|
|
|
|
|
<td class="org-right">0.000150</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000213</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.941245</td>
|
|
|
|
|
<td class="org-right">0.000447</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000632</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.189403</td>
|
|
|
|
|
<td class="org-right">0.000284</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000401</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.500022</td>
|
|
|
|
|
<td class="org-right">0.000016</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000023</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196328</td>
|
|
|
|
|
<td class="org-right">0.000010</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000015</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.788652</td>
|
|
|
|
|
<td class="org-right">0.000184</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000261</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182137</td>
|
|
|
|
|
<td class="org-right">0.000007</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000009</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.893004</td>
|
|
|
|
|
<td class="org-right">0.000249</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000351</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.462677</td>
|
|
|
|
|
<td class="org-right">0.000178</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000251</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.109875</td>
|
|
|
|
|
<td class="org-right">0.000259</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000367</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.758652</td>
|
|
|
|
|
<td class="org-right">0.000155</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000219</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.577113</td>
|
|
|
|
|
<td class="org-right">0.000136</td>
|
|
|
|
|
<td class="org-right">0.078896</td>
|
|
|
|
|
<td class="org-right">0.000161</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">-0.316081</td>
|
|
|
|
|
<td class="org-right">0.101037</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.484306</td>
|
|
|
|
|
<td class="org-right">0.000544</td>
|
|
|
|
|
<td class="org-right">0.651129</td>
|
|
|
|
|
<td class="org-right">0.000622</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">5.477726</td>
|
|
|
|
|
<td class="org-right">0.390311</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.738603</td>
|
|
|
|
|
<td class="org-right">0.000925</td>
|
|
|
|
|
<td class="org-right">0.905381</td>
|
|
|
|
|
<td class="org-right">0.000975</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">4.004129</td>
|
|
|
|
|
<td class="org-right">0.611816</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.980663</td>
|
|
|
|
|
<td class="org-right">0.000903</td>
|
|
|
|
|
<td class="org-right">1.147396</td>
|
|
|
|
|
<td class="org-right">0.000957</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">6.586444</td>
|
|
|
|
|
<td class="org-right">0.600403</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.702902</td>
|
|
|
|
|
<td class="org-right">0.000274</td>
|
|
|
|
|
<td class="org-right">0.286291</td>
|
|
|
|
|
<td class="org-right">0.000314</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-1.637004</td>
|
|
|
|
|
<td class="org-right">0.197212</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.725283</td>
|
|
|
|
|
<td class="org-right">0.000288</td>
|
|
|
|
|
<td class="org-right">0.308672</td>
|
|
|
|
|
<td class="org-right">0.000326</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">2.868731</td>
|
|
|
|
|
<td class="org-right">0.204805</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.411669</td>
|
|
|
|
|
<td class="org-right">0.000364</td>
|
|
|
|
|
<td class="org-right">0.495036</td>
|
|
|
|
|
<td class="org-right">0.000397</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">2.657913</td>
|
|
|
|
|
<td class="org-right">0.249214</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.490031</td>
|
|
|
|
|
<td class="org-right">0.000909</td>
|
|
|
|
|
<td class="org-right">0.632153</td>
|
|
|
|
|
<td class="org-right">0.001025</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">0.723298</td>
|
|
|
|
|
<td class="org-right">0.643303</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.092553</td>
|
|
|
|
|
<td class="org-right">0.000363</td>
|
|
|
|
|
<td class="org-right">0.675897</td>
|
|
|
|
|
<td class="org-right">0.000399</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">3.511964</td>
|
|
|
|
|
<td class="org-right">0.250151</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.049161</td>
|
|
|
|
|
<td class="org-right">0.000205</td>
|
|
|
|
|
<td class="org-right">0.132572</td>
|
|
|
|
|
<td class="org-right">0.000255</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-0.833098</td>
|
|
|
|
|
<td class="org-right">0.160006</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.971055</td>
|
|
|
|
|
<td class="org-right">0.000733</td>
|
|
|
|
|
<td class="org-right">0.088565</td>
|
|
|
|
|
<td class="org-right">0.001156</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-3.410271</td>
|
|
|
|
|
<td class="org-right">0.725335</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.218604</td>
|
|
|
|
|
<td class="org-right">0.000684</td>
|
|
|
|
|
<td class="org-right">0.087957</td>
|
|
|
|
|
<td class="org-right">0.000865</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-7.620100</td>
|
|
|
|
|
<td class="org-right">0.542541</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.923695</td>
|
|
|
|
|
<td class="org-right">0.000772</td>
|
|
|
|
|
<td class="org-right">0.089446</td>
|
|
|
|
|
<td class="org-right">0.000926</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-9.572074</td>
|
|
|
|
|
<td class="org-right">0.580869</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.440439</td>
|
|
|
|
|
<td class="org-right">0.000769</td>
|
|
|
|
|
<td class="org-right">0.235221</td>
|
|
|
|
|
<td class="org-right">0.000805</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-33.621405</td>
|
|
|
|
|
<td class="org-right">0.505013</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.720503</td>
|
|
|
|
|
<td class="org-right">0.000492</td>
|
|
|
|
|
<td class="org-right">0.410932</td>
|
|
|
|
|
<td class="org-right">0.000571</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-1.736715</td>
|
|
|
|
|
<td class="org-right">0.358251</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.823903</td>
|
|
|
|
|
<td class="org-right">0.000944</td>
|
|
|
|
|
<td class="org-right">0.621328</td>
|
|
|
|
|
<td class="org-right">0.001078</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-0.045019</td>
|
|
|
|
|
<td class="org-right">0.676306</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.791740</td>
|
|
|
|
|
<td class="org-right">0.000480</td>
|
|
|
|
|
<td class="org-right">0.265299</td>
|
|
|
|
|
<td class="org-right">0.000566</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-5.460020</td>
|
|
|
|
|
<td class="org-right">0.354871</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.422635</td>
|
|
|
|
|
<td class="org-right">0.000687</td>
|
|
|
|
|
<td class="org-right">0.043830</td>
|
|
|
|
|
<td class="org-right">0.000891</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-11.527266</td>
|
|
|
|
|
<td class="org-right">0.559416</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.906324</td>
|
|
|
|
|
<td class="org-right">0.000575</td>
|
|
|
|
|
<td class="org-right">0.596709</td>
|
|
|
|
|
<td class="org-right">0.000645</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">0.005546</td>
|
|
|
|
|
<td class="org-right">0.404853</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.253507</td>
|
|
|
|
|
<td class="org-right">0.000320</td>
|
|
|
|
|
<td class="org-right">0.360458</td>
|
|
|
|
|
<td class="org-right">0.000406</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-7.179990</td>
|
|
|
|
|
<td class="org-right">0.254913</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.193945</td>
|
|
|
|
|
<td class="org-right">0.000760</td>
|
|
|
|
|
<td class="org-right">0.407892</td>
|
|
|
|
|
<td class="org-right">0.000909</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-13.496719</td>
|
|
|
|
|
<td class="org-right">0.570445</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.395515</td>
|
|
|
|
|
<td class="org-right">0.000391</td>
|
|
|
|
|
<td class="org-right">0.285594</td>
|
|
|
|
|
<td class="org-right">0.000471</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-4.019632</td>
|
|
|
|
|
<td class="org-right">0.295274</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.125862</td>
|
|
|
|
|
<td class="org-right">0.000882</td>
|
|
|
|
|
<td class="org-right">0.816201</td>
|
|
|
|
|
<td class="org-right">0.000931</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-1.567895</td>
|
|
|
|
|
<td class="org-right">0.584320</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.279519</td>
|
|
|
|
|
<td class="org-right">0.000852</td>
|
|
|
|
|
<td class="org-right">0.752988</td>
|
|
|
|
|
<td class="org-right">0.000905</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-2.517762</td>
|
|
|
|
|
<td class="org-right">0.568093</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.610321</td>
|
|
|
|
|
<td class="org-right">0.000350</td>
|
|
|
|
|
<td class="org-right">0.169054</td>
|
|
|
|
|
<td class="org-right">0.000568</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-1.221384</td>
|
|
|
|
|
<td class="org-right">0.356469</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.202249</td>
|
|
|
|
|
<td class="org-right">0.000494</td>
|
|
|
|
|
<td class="org-right">0.497008</td>
|
|
|
|
|
<td class="org-right">0.000549</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">0.067993</td>
|
|
|
|
|
<td class="org-right">0.344280</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.250594</td>
|
|
|
|
|
<td class="org-right">0.000512</td>
|
|
|
|
|
<td class="org-right">0.441001</td>
|
|
|
|
|
<td class="org-right">0.000589</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-2.321031</td>
|
|
|
|
|
<td class="org-right">0.369470</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.906363</td>
|
|
|
|
|
<td class="org-right">0.000324</td>
|
|
|
|
|
<td class="org-right">0.216938</td>
|
|
|
|
|
<td class="org-right">0.000431</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-5.749100</td>
|
|
|
|
|
<td class="org-right">0.270501</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.585137</td>
|
|
|
|
|
<td class="org-right">0.000768</td>
|
|
|
|
|
<td class="org-right">0.250865</td>
|
|
|
|
|
<td class="org-right">0.000922</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-8.681338</td>
|
|
|
|
|
<td class="org-right">0.578818</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.427804</td>
|
|
|
|
|
<td class="org-right">0.000071</td>
|
|
|
|
|
<td class="org-right">0.035147</td>
|
|
|
|
|
<td class="org-right">0.000074</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-2.354765</td>
|
|
|
|
|
<td class="org-right">0.046550</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.605221</td>
|
|
|
|
|
<td class="org-right">0.000310</td>
|
|
|
|
|
<td class="org-right">0.219490</td>
|
|
|
|
|
<td class="org-right">0.000421</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-1.575114</td>
|
|
|
|
|
<td class="org-right">0.263918</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.787749</td>
|
|
|
|
|
<td class="org-right">0.000088</td>
|
|
|
|
|
<td class="org-right">0.091399</td>
|
|
|
|
|
<td class="org-right">0.000090</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.647208</td>
|
|
|
|
|
<td class="org-right">0.056310</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.929286</td>
|
|
|
|
|
<td class="org-right">0.000488</td>
|
|
|
|
|
<td class="org-right">0.351981</td>
|
|
|
|
|
<td class="org-right">0.000612</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-7.918621</td>
|
|
|
|
|
<td class="org-right">0.383837</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.255566</td>
|
|
|
|
|
<td class="org-right">0.000807</td>
|
|
|
|
|
<td class="org-right">0.678171</td>
|
|
|
|
|
<td class="org-right">0.000890</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-13.446931</td>
|
|
|
|
|
<td class="org-right">0.558545</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.391093</td>
|
|
|
|
|
<td class="org-right">0.000083</td>
|
|
|
|
|
<td class="org-right">0.026819</td>
|
|
|
|
|
<td class="org-right">0.000084</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">0.011832</td>
|
|
|
|
|
<td class="org-right">0.052871</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.281629</td>
|
|
|
|
|
<td class="org-right">0.001813</td>
|
|
|
|
|
<td class="org-right">0.158247</td>
|
|
|
|
|
<td class="org-right">0.001867</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">0.531810</td>
|
|
|
|
|
<td class="org-right">1.171665</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.417335</td>
|
|
|
|
|
<td class="org-right">0.000285</td>
|
|
|
|
|
<td class="org-right">0.128660</td>
|
|
|
|
|
<td class="org-right">0.000340</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-3.037172</td>
|
|
|
|
|
<td class="org-right">0.213334</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.073037</td>
|
|
|
|
|
<td class="org-right">0.000360</td>
|
|
|
|
|
<td class="org-right">0.284340</td>
|
|
|
|
|
<td class="org-right">0.000406</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-3.802616</td>
|
|
|
|
|
<td class="org-right">0.254907</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.755990</td>
|
|
|
|
|
<td class="org-right">0.000357</td>
|
|
|
|
|
<td class="org-right">0.467270</td>
|
|
|
|
|
<td class="org-right">0.000404</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-5.164547</td>
|
|
|
|
|
<td class="org-right">0.253765</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.910819</td>
|
|
|
|
|
<td class="org-right">0.000562</td>
|
|
|
|
|
<td class="org-right">0.229162</td>
|
|
|
|
|
<td class="org-right">0.000642</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-9.624630</td>
|
|
|
|
|
<td class="org-right">0.402589</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.963853</td>
|
|
|
|
|
<td class="org-right">0.000612</td>
|
|
|
|
|
<td class="org-right">0.177845</td>
|
|
|
|
|
<td class="org-right">0.000788</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-9.133606</td>
|
|
|
|
|
<td class="org-right">0.494573</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.557094</td>
|
|
|
|
|
<td class="org-right">0.000387</td>
|
|
|
|
|
<td class="org-right">0.164067</td>
|
|
|
|
|
<td class="org-right">0.000460</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-3.848291</td>
|
|
|
|
|
<td class="org-right">0.288670</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.098382</td>
|
|
|
|
|
<td class="org-right">0.000513</td>
|
|
|
|
|
<td class="org-right">0.173028</td>
|
|
|
|
|
<td class="org-right">0.000624</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-8.140314</td>
|
|
|
|
|
<td class="org-right">0.391593</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.702709</td>
|
|
|
|
|
<td class="org-right">0.000369</td>
|
|
|
|
|
<td class="org-right">0.239987</td>
|
|
|
|
|
<td class="org-right">0.000411</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-2.518477</td>
|
|
|
|
|
<td class="org-right">0.257688</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.340354</td>
|
|
|
|
|
<td class="org-right">0.000340</td>
|
|
|
|
|
<td class="org-right">0.377610</td>
|
|
|
|
|
<td class="org-right">0.000386</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-7.147537</td>
|
|
|
|
|
<td class="org-right">0.242474</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.373926</td>
|
|
|
|
|
<td class="org-right">0.000571</td>
|
|
|
|
|
<td class="org-right">0.154175</td>
|
|
|
|
|
<td class="org-right">0.000772</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-6.165346</td>
|
|
|
|
|
<td class="org-right">0.484156</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.634251</td>
|
|
|
|
|
<td class="org-right">0.000566</td>
|
|
|
|
|
<td class="org-right">0.116946</td>
|
|
|
|
|
<td class="org-right">0.000645</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-2.543810</td>
|
|
|
|
|
<td class="org-right">0.404815</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.363920</td>
|
|
|
|
|
<td class="org-right">0.000935</td>
|
|
|
|
|
<td class="org-right">0.846480</td>
|
|
|
|
|
<td class="org-right">0.000990</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-1.581144</td>
|
|
|
|
|
<td class="org-right">0.621155</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.999943</td>
|
|
|
|
|
<td class="org-right">0.000386</td>
|
|
|
|
|
<td class="org-right">0.241246</td>
|
|
|
|
|
<td class="org-right">0.000417</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-1.100808</td>
|
|
|
|
|
<td class="org-right">0.261969</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.969816</td>
|
|
|
|
|
<td class="org-right">0.000301</td>
|
|
|
|
|
<td class="org-right">0.211119</td>
|
|
|
|
|
<td class="org-right">0.000340</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">0.701938</td>
|
|
|
|
|
<td class="org-right">0.213489</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.619327</td>
|
|
|
|
|
<td class="org-right">0.000390</td>
|
|
|
|
|
<td class="org-right">0.360608</td>
|
|
|
|
|
<td class="org-right">0.000423</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-1.501146</td>
|
|
|
|
|
<td class="org-right">0.265239</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.273338</td>
|
|
|
|
|
<td class="org-right">0.000423</td>
|
|
|
|
|
<td class="org-right">0.514596</td>
|
|
|
|
|
<td class="org-right">0.000455</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-0.253598</td>
|
|
|
|
|
<td class="org-right">0.285436</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.948829</td>
|
|
|
|
|
<td class="org-right">0.000429</td>
|
|
|
|
|
<td class="org-right">0.297172</td>
|
|
|
|
|
<td class="org-right">0.000520</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-5.978694</td>
|
|
|
|
|
<td class="org-right">0.326196</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.273462</td>
|
|
|
|
|
<td class="org-right">0.001058</td>
|
|
|
|
|
<td class="org-right">0.377578</td>
|
|
|
|
|
<td class="org-right">0.001198</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-23.106075</td>
|
|
|
|
|
<td class="org-right">0.751574</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.189928</td>
|
|
|
|
|
<td class="org-right">0.000678</td>
|
|
|
|
|
<td class="org-right">0.187048</td>
|
|
|
|
|
<td class="org-right">0.000767</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-8.566730</td>
|
|
|
|
|
<td class="org-right">0.481488</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">5.07</td>
|
|
|
|
|
<td class="org-right">0.44</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orgfe6ee20"></a>MAD = 5.07 +/- 0.44<br /></li>
|
|
|
|
|
<li><a id="org61b4c8a"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-4-2-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-dz-0.25-jast.png" alt="data-g2-qmc-dz-0.25-jast.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgf62a32e" class="outline-4">
|
|
|
|
|
<h4 id="orgf62a32e"><span class="section-number-4">3.1.5</span> <span class="done DONE">DONE</span> \(\mu=1/4\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-1-5">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orga7e6a2a"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org665f8d3"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-5-1-1">
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.990898</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.418170</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.937611</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.188208</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.498899</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.198788</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.786270</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.176097</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.894795</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.461580</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.106026</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.759767</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.558909</td>
|
|
|
|
|
<td class="org-right">0.069111</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">-6.456475</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.471698</td>
|
|
|
|
|
<td class="org-right">0.637560</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">-3.037220</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.726706</td>
|
|
|
|
|
<td class="org-right">0.894768</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">-2.655519</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.962823</td>
|
|
|
|
|
<td class="org-right">1.133087</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">-2.392704</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.693768</td>
|
|
|
|
|
<td class="org-right">0.277799</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-6.966033</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.720192</td>
|
|
|
|
|
<td class="org-right">0.304223</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">0.077471</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.402377</td>
|
|
|
|
|
<td class="org-right">0.487509</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">-2.065178</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.479630</td>
|
|
|
|
|
<td class="org-right">0.627151</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-2.415124</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.077764</td>
|
|
|
|
|
<td class="org-right">0.663997</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">-3.955332</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.046905</td>
|
|
|
|
|
<td class="org-right">0.129835</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-2.550684</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.964137</td>
|
|
|
|
|
<td class="org-right">0.088916</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-3.190568</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.223298</td>
|
|
|
|
|
<td class="org-right">0.097479</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-1.644539</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.934485</td>
|
|
|
|
|
<td class="org-right">0.102079</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-1.644598</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.489681</td>
|
|
|
|
|
<td class="org-right">0.285241</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-2.233465</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.724108</td>
|
|
|
|
|
<td class="org-right">0.411144</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-1.604169</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.837557</td>
|
|
|
|
|
<td class="org-right">0.629798</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">5.269703</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.789705</td>
|
|
|
|
|
<td class="org-right">0.265510</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-5.327873</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.443178</td>
|
|
|
|
|
<td class="org-right">0.066763</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">2.863228</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.908464</td>
|
|
|
|
|
<td class="org-right">0.597700</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">0.627571</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.249751</td>
|
|
|
|
|
<td class="org-right">0.357158</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-9.250928</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.205714</td>
|
|
|
|
|
<td class="org-right">0.418325</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-6.949513</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.384757</td>
|
|
|
|
|
<td class="org-right">0.280933</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-6.944801</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.120733</td>
|
|
|
|
|
<td class="org-right">0.812171</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-4.097129</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.266078</td>
|
|
|
|
|
<td class="org-right">0.746285</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-6.723789</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.601020</td>
|
|
|
|
|
<td class="org-right">0.164510</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-4.072465</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.198560</td>
|
|
|
|
|
<td class="org-right">0.495220</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">-1.054027</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.261161</td>
|
|
|
|
|
<td class="org-right">0.449297</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">2.884545</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.900836</td>
|
|
|
|
|
<td class="org-right">0.213729</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-7.763223</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.588728</td>
|
|
|
|
|
<td class="org-right">0.257423</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-4.566233</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.427271</td>
|
|
|
|
|
<td class="org-right">0.029694</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-5.776626</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.598963</td>
|
|
|
|
|
<td class="org-right">0.211967</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-6.295769</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.784367</td>
|
|
|
|
|
<td class="org-right">0.086680</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-3.608453</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.931576</td>
|
|
|
|
|
<td class="org-right">0.359035</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-3.491877</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.254132</td>
|
|
|
|
|
<td class="org-right">0.685994</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-8.537908</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.384111</td>
|
|
|
|
|
<td class="org-right">0.031918</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">3.211375</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.267390</td>
|
|
|
|
|
<td class="org-right">0.153682</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">-2.332817</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.417015</td>
|
|
|
|
|
<td class="org-right">0.131845</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-1.038490</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.069643</td>
|
|
|
|
|
<td class="org-right">0.285574</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-3.028271</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.746153</td>
|
|
|
|
|
<td class="org-right">0.463185</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-7.728019</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.930468</td>
|
|
|
|
|
<td class="org-right">0.249403</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">3.076957</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.992300</td>
|
|
|
|
|
<td class="org-right">0.202710</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">6.469744</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.558997</td>
|
|
|
|
|
<td class="org-right">0.165303</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-3.072822</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.090532</td>
|
|
|
|
|
<td class="org-right">0.167372</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-11.689277</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.693593</td>
|
|
|
|
|
<td class="org-right">0.234214</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-6.140965</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.326289</td>
|
|
|
|
|
<td class="org-right">0.368010</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-13.171175</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.373301</td>
|
|
|
|
|
<td class="org-right">0.161249</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-1.726247</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.628879</td>
|
|
|
|
|
<td class="org-right">0.109345</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-7.313897</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.325316</td>
|
|
|
|
|
<td class="org-right">0.812385</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-22.976204</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.987179</td>
|
|
|
|
|
<td class="org-right">0.229613</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-8.400549</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.960986</td>
|
|
|
|
|
<td class="org-right">0.203420</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-4.129318</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.602453</td>
|
|
|
|
|
<td class="org-right">0.345988</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-10.675270</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.248122</td>
|
|
|
|
|
<td class="org-right">0.492757</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-13.957637</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.945329</td>
|
|
|
|
|
<td class="org-right">0.290767</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-9.998336</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.274650</td>
|
|
|
|
|
<td class="org-right">0.379035</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-22.191981</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.195430</td>
|
|
|
|
|
<td class="org-right">0.194609</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-3.822324</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">MAD</td>
|
|
|
|
|
<td class="org-right">5.55</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="org091f731"></a>MAD = 5.55<br /></li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="org718af1c"></a>QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org217f66c"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-5-2-1">
|
|
|
|
|
<table id="org1ab6d13" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Reference</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-1.000950</td>
|
|
|
|
|
<td class="org-right">0.000077</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000109</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.418125</td>
|
|
|
|
|
<td class="org-right">0.000127</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000180</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.941712</td>
|
|
|
|
|
<td class="org-right">0.000114</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000162</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.188728</td>
|
|
|
|
|
<td class="org-right">0.000285</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000403</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.499992</td>
|
|
|
|
|
<td class="org-right">0.000020</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000029</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196329</td>
|
|
|
|
|
<td class="org-right">0.000015</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000021</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.788667</td>
|
|
|
|
|
<td class="org-right">0.000111</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000157</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182037</td>
|
|
|
|
|
<td class="org-right">0.000024</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000033</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.892785</td>
|
|
|
|
|
<td class="org-right">0.000180</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000254</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.464300</td>
|
|
|
|
|
<td class="org-right">0.000138</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000195</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.109068</td>
|
|
|
|
|
<td class="org-right">0.000153</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000217</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.759874</td>
|
|
|
|
|
<td class="org-right">0.000098</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000139</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.577971</td>
|
|
|
|
|
<td class="org-right">0.000128</td>
|
|
|
|
|
<td class="org-right">0.077029</td>
|
|
|
|
|
<td class="org-right">0.000151</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">-1.487643</td>
|
|
|
|
|
<td class="org-right">0.094552</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.486730</td>
|
|
|
|
|
<td class="org-right">0.000669</td>
|
|
|
|
|
<td class="org-right">0.650496</td>
|
|
|
|
|
<td class="org-right">0.000716</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">5.080370</td>
|
|
|
|
|
<td class="org-right">0.449548</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.741231</td>
|
|
|
|
|
<td class="org-right">0.000683</td>
|
|
|
|
|
<td class="org-right">0.905014</td>
|
|
|
|
|
<td class="org-right">0.000733</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">3.773550</td>
|
|
|
|
|
<td class="org-right">0.460116</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.980526</td>
|
|
|
|
|
<td class="org-right">0.000464</td>
|
|
|
|
|
<td class="org-right">1.144325</td>
|
|
|
|
|
<td class="org-right">0.000543</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">4.659101</td>
|
|
|
|
|
<td class="org-right">0.340885</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.705096</td>
|
|
|
|
|
<td class="org-right">0.000214</td>
|
|
|
|
|
<td class="org-right">0.286988</td>
|
|
|
|
|
<td class="org-right">0.000252</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-1.200013</td>
|
|
|
|
|
<td class="org-right">0.158314</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.725226</td>
|
|
|
|
|
<td class="org-right">0.000143</td>
|
|
|
|
|
<td class="org-right">0.307118</td>
|
|
|
|
|
<td class="org-right">0.000196</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">1.893573</td>
|
|
|
|
|
<td class="org-right">0.122759</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.412609</td>
|
|
|
|
|
<td class="org-right">0.000358</td>
|
|
|
|
|
<td class="org-right">0.494508</td>
|
|
|
|
|
<td class="org-right">0.000385</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">2.326982</td>
|
|
|
|
|
<td class="org-right">0.241282</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.492399</td>
|
|
|
|
|
<td class="org-right">0.000748</td>
|
|
|
|
|
<td class="org-right">0.632586</td>
|
|
|
|
|
<td class="org-right">0.000770</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">0.995103</td>
|
|
|
|
|
<td class="org-right">0.483283</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.093244</td>
|
|
|
|
|
<td class="org-right">0.000174</td>
|
|
|
|
|
<td class="org-right">0.675152</td>
|
|
|
|
|
<td class="org-right">0.000231</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">3.044423</td>
|
|
|
|
|
<td class="org-right">0.144710</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.049806</td>
|
|
|
|
|
<td class="org-right">0.000150</td>
|
|
|
|
|
<td class="org-right">0.131689</td>
|
|
|
|
|
<td class="org-right">0.000197</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-1.387389</td>
|
|
|
|
|
<td class="org-right">0.123828</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.973351</td>
|
|
|
|
|
<td class="org-right">0.000494</td>
|
|
|
|
|
<td class="org-right">0.089927</td>
|
|
|
|
|
<td class="org-right">0.000545</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-2.555890</td>
|
|
|
|
|
<td class="org-right">0.341684</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.219049</td>
|
|
|
|
|
<td class="org-right">0.000920</td>
|
|
|
|
|
<td class="org-right">0.088609</td>
|
|
|
|
|
<td class="org-right">0.000970</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-7.210469</td>
|
|
|
|
|
<td class="org-right">0.608396</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.924581</td>
|
|
|
|
|
<td class="org-right">0.000543</td>
|
|
|
|
|
<td class="org-right">0.090083</td>
|
|
|
|
|
<td class="org-right">0.000583</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-9.172141</td>
|
|
|
|
|
<td class="org-right">0.366117</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.490160</td>
|
|
|
|
|
<td class="org-right">0.000308</td>
|
|
|
|
|
<td class="org-right">0.283368</td>
|
|
|
|
|
<td class="org-right">0.000351</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-3.408539</td>
|
|
|
|
|
<td class="org-right">0.220358</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.723377</td>
|
|
|
|
|
<td class="org-right">0.000665</td>
|
|
|
|
|
<td class="org-right">0.412467</td>
|
|
|
|
|
<td class="org-right">0.000700</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-0.773921</td>
|
|
|
|
|
<td class="org-right">0.439229</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.822849</td>
|
|
|
|
|
<td class="org-right">0.000494</td>
|
|
|
|
|
<td class="org-right">0.619154</td>
|
|
|
|
|
<td class="org-right">0.000624</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-1.409325</td>
|
|
|
|
|
<td class="org-right">0.391315</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.796844</td>
|
|
|
|
|
<td class="org-right">0.000377</td>
|
|
|
|
|
<td class="org-right">0.269651</td>
|
|
|
|
|
<td class="org-right">0.000426</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-2.728813</td>
|
|
|
|
|
<td class="org-right">0.267315</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.421969</td>
|
|
|
|
|
<td class="org-right">0.000420</td>
|
|
|
|
|
<td class="org-right">0.044513</td>
|
|
|
|
|
<td class="org-right">0.000708</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-11.098678</td>
|
|
|
|
|
<td class="org-right">0.444069</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.906726</td>
|
|
|
|
|
<td class="org-right">0.000603</td>
|
|
|
|
|
<td class="org-right">0.595833</td>
|
|
|
|
|
<td class="org-right">0.000643</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-0.544331</td>
|
|
|
|
|
<td class="org-right">0.403588</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.253825</td>
|
|
|
|
|
<td class="org-right">0.000305</td>
|
|
|
|
|
<td class="org-right">0.361056</td>
|
|
|
|
|
<td class="org-right">0.000356</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-6.804531</td>
|
|
|
|
|
<td class="org-right">0.223570</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.192631</td>
|
|
|
|
|
<td class="org-right">0.000246</td>
|
|
|
|
|
<td class="org-right">0.407077</td>
|
|
|
|
|
<td class="org-right">0.000437</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-14.008183</td>
|
|
|
|
|
<td class="org-right">0.274326</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.397763</td>
|
|
|
|
|
<td class="org-right">0.000419</td>
|
|
|
|
|
<td class="org-right">0.288711</td>
|
|
|
|
|
<td class="org-right">0.000448</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-2.063710</td>
|
|
|
|
|
<td class="org-right">0.281350</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.124458</td>
|
|
|
|
|
<td class="org-right">0.000636</td>
|
|
|
|
|
<td class="org-right">0.813580</td>
|
|
|
|
|
<td class="org-right">0.000678</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-3.212607</td>
|
|
|
|
|
<td class="org-right">0.425360</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.283433</td>
|
|
|
|
|
<td class="org-right">0.000546</td>
|
|
|
|
|
<td class="org-right">0.756272</td>
|
|
|
|
|
<td class="org-right">0.000587</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-0.456731</td>
|
|
|
|
|
<td class="org-right">0.368206</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.611220</td>
|
|
|
|
|
<td class="org-right">0.000442</td>
|
|
|
|
|
<td class="org-right">0.169515</td>
|
|
|
|
|
<td class="org-right">0.000457</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-0.931623</td>
|
|
|
|
|
<td class="org-right">0.287064</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.204158</td>
|
|
|
|
|
<td class="org-right">0.000579</td>
|
|
|
|
|
<td class="org-right">0.497375</td>
|
|
|
|
|
<td class="org-right">0.000603</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">0.297906</td>
|
|
|
|
|
<td class="org-right">0.378384</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.253647</td>
|
|
|
|
|
<td class="org-right">0.000678</td>
|
|
|
|
|
<td class="org-right">0.442745</td>
|
|
|
|
|
<td class="org-right">0.000713</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-1.226619</td>
|
|
|
|
|
<td class="org-right">0.447521</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.906153</td>
|
|
|
|
|
<td class="org-right">0.000593</td>
|
|
|
|
|
<td class="org-right">0.217433</td>
|
|
|
|
|
<td class="org-right">0.000658</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-5.438329</td>
|
|
|
|
|
<td class="org-right">0.412875</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.587513</td>
|
|
|
|
|
<td class="org-right">0.000397</td>
|
|
|
|
|
<td class="org-right">0.253023</td>
|
|
|
|
|
<td class="org-right">0.000451</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-7.327206</td>
|
|
|
|
|
<td class="org-right">0.282720</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.430261</td>
|
|
|
|
|
<td class="org-right">0.000053</td>
|
|
|
|
|
<td class="org-right">0.037603</td>
|
|
|
|
|
<td class="org-right">0.000061</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.814136</td>
|
|
|
|
|
<td class="org-right">0.038053</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.604507</td>
|
|
|
|
|
<td class="org-right">0.000693</td>
|
|
|
|
|
<td class="org-right">0.219450</td>
|
|
|
|
|
<td class="org-right">0.000749</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-1.599960</td>
|
|
|
|
|
<td class="org-right">0.470022</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.787972</td>
|
|
|
|
|
<td class="org-right">0.000110</td>
|
|
|
|
|
<td class="org-right">0.091651</td>
|
|
|
|
|
<td class="org-right">0.000113</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.488719</td>
|
|
|
|
|
<td class="org-right">0.070934</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.931961</td>
|
|
|
|
|
<td class="org-right">0.000410</td>
|
|
|
|
|
<td class="org-right">0.354628</td>
|
|
|
|
|
<td class="org-right">0.000467</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-6.257629</td>
|
|
|
|
|
<td class="org-right">0.292981</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.255192</td>
|
|
|
|
|
<td class="org-right">0.000763</td>
|
|
|
|
|
<td class="org-right">0.677891</td>
|
|
|
|
|
<td class="org-right">0.000799</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-13.622919</td>
|
|
|
|
|
<td class="org-right">0.501092</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.391001</td>
|
|
|
|
|
<td class="org-right">0.000066</td>
|
|
|
|
|
<td class="org-right">0.026926</td>
|
|
|
|
|
<td class="org-right">0.000081</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">0.079339</td>
|
|
|
|
|
<td class="org-right">0.051089</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.283725</td>
|
|
|
|
|
<td class="org-right">0.001574</td>
|
|
|
|
|
<td class="org-right">0.159976</td>
|
|
|
|
|
<td class="org-right">0.001579</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">1.616163</td>
|
|
|
|
|
<td class="org-right">0.990687</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.417875</td>
|
|
|
|
|
<td class="org-right">0.000259</td>
|
|
|
|
|
<td class="org-right">0.129216</td>
|
|
|
|
|
<td class="org-right">0.000283</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-2.688057</td>
|
|
|
|
|
<td class="org-right">0.177463</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.073561</td>
|
|
|
|
|
<td class="org-right">0.000181</td>
|
|
|
|
|
<td class="org-right">0.284910</td>
|
|
|
|
|
<td class="org-right">0.000217</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-3.444851</td>
|
|
|
|
|
<td class="org-right">0.135913</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.755378</td>
|
|
|
|
|
<td class="org-right">0.000233</td>
|
|
|
|
|
<td class="org-right">0.466736</td>
|
|
|
|
|
<td class="org-right">0.000265</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-5.499711</td>
|
|
|
|
|
<td class="org-right">0.166436</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.913532</td>
|
|
|
|
|
<td class="org-right">0.000811</td>
|
|
|
|
|
<td class="org-right">0.232081</td>
|
|
|
|
|
<td class="org-right">0.000838</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-7.793344</td>
|
|
|
|
|
<td class="org-right">0.525825</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.966079</td>
|
|
|
|
|
<td class="org-right">0.000404</td>
|
|
|
|
|
<td class="org-right">0.180509</td>
|
|
|
|
|
<td class="org-right">0.000540</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-7.461779</td>
|
|
|
|
|
<td class="org-right">0.339051</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.557945</td>
|
|
|
|
|
<td class="org-right">0.000264</td>
|
|
|
|
|
<td class="org-right">0.165168</td>
|
|
|
|
|
<td class="org-right">0.000320</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-3.157852</td>
|
|
|
|
|
<td class="org-right">0.200625</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.103593</td>
|
|
|
|
|
<td class="org-right">0.000602</td>
|
|
|
|
|
<td class="org-right">0.174993</td>
|
|
|
|
|
<td class="org-right">0.000662</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-6.907095</td>
|
|
|
|
|
<td class="org-right">0.415396</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.704684</td>
|
|
|
|
|
<td class="org-right">0.000262</td>
|
|
|
|
|
<td class="org-right">0.240399</td>
|
|
|
|
|
<td class="org-right">0.000299</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-2.259446</td>
|
|
|
|
|
<td class="org-right">0.187559</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.342310</td>
|
|
|
|
|
<td class="org-right">0.000522</td>
|
|
|
|
|
<td class="org-right">0.378034</td>
|
|
|
|
|
<td class="org-right">0.000543</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-6.881522</td>
|
|
|
|
|
<td class="org-right">0.340693</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.378979</td>
|
|
|
|
|
<td class="org-right">0.000644</td>
|
|
|
|
|
<td class="org-right">0.160843</td>
|
|
|
|
|
<td class="org-right">0.000713</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-1.980744</td>
|
|
|
|
|
<td class="org-right">0.447258</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.635631</td>
|
|
|
|
|
<td class="org-right">0.000338</td>
|
|
|
|
|
<td class="org-right">0.115883</td>
|
|
|
|
|
<td class="org-right">0.000391</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-3.210959</td>
|
|
|
|
|
<td class="org-right">0.245465</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.365782</td>
|
|
|
|
|
<td class="org-right">0.000704</td>
|
|
|
|
|
<td class="org-right">0.846082</td>
|
|
|
|
|
<td class="org-right">0.000741</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-1.831326</td>
|
|
|
|
|
<td class="org-right">0.464982</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-5.002280</td>
|
|
|
|
|
<td class="org-right">0.000298</td>
|
|
|
|
|
<td class="org-right">0.242422</td>
|
|
|
|
|
<td class="org-right">0.000316</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-0.362891</td>
|
|
|
|
|
<td class="org-right">0.198585</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.971591</td>
|
|
|
|
|
<td class="org-right">0.000317</td>
|
|
|
|
|
<td class="org-right">0.211733</td>
|
|
|
|
|
<td class="org-right">0.000334</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">1.087719</td>
|
|
|
|
|
<td class="org-right">0.209637</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.620878</td>
|
|
|
|
|
<td class="org-right">0.000316</td>
|
|
|
|
|
<td class="org-right">0.361028</td>
|
|
|
|
|
<td class="org-right">0.000337</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-1.237534</td>
|
|
|
|
|
<td class="org-right">0.211323</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.274259</td>
|
|
|
|
|
<td class="org-right">0.000352</td>
|
|
|
|
|
<td class="org-right">0.514417</td>
|
|
|
|
|
<td class="org-right">0.000375</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-0.365936</td>
|
|
|
|
|
<td class="org-right">0.235128</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.950838</td>
|
|
|
|
|
<td class="org-right">0.000744</td>
|
|
|
|
|
<td class="org-right">0.298179</td>
|
|
|
|
|
<td class="org-right">0.000772</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-5.347322</td>
|
|
|
|
|
<td class="org-right">0.484376</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.273362</td>
|
|
|
|
|
<td class="org-right">0.001257</td>
|
|
|
|
|
<td class="org-right">0.378724</td>
|
|
|
|
|
<td class="org-right">0.001316</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-22.387194</td>
|
|
|
|
|
<td class="org-right">0.825742</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.191046</td>
|
|
|
|
|
<td class="org-right">0.000345</td>
|
|
|
|
|
<td class="org-right">0.189193</td>
|
|
|
|
|
<td class="org-right">0.000418</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-7.220757</td>
|
|
|
|
|
<td class="org-right">0.262336</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">4.04</td>
|
|
|
|
|
<td class="org-right">0.37</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orga8e10eb"></a>MAD = 4.04 +/- 0.37<br /></li>
|
|
|
|
|
<li><a id="org0beb82d"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-5-2-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-dz-0.25-jast.png" alt="data-g2-qmc-dz-0.25-jast.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org3607dcb" class="outline-4">
|
|
|
|
|
<h4 id="org3607dcb"><span class="section-number-4">3.1.6</span> <span class="done DONE">DONE</span> \(\mu=1/2\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-1-6">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org4655bf1"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orgf85ab1d"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-6-1-1">
|
|
|
|
|
<table id="orgc17e314" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.992733</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.424193</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.936917</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.211164</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.502302</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196387</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.800001</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.174540</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.911458</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.459292</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.103616</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.755570</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.559665</td>
|
|
|
|
|
<td class="org-right">0.064630</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">-9.268590</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.471534</td>
|
|
|
|
|
<td class="org-right">0.618546</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">-14.968783</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.729919</td>
|
|
|
|
|
<td class="org-right">0.872327</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">-16.737595</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.972133</td>
|
|
|
|
|
<td class="org-right">1.109937</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">-16.919464</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.051231</td>
|
|
|
|
|
<td class="org-right">0.124737</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-5.750116</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.698845</td>
|
|
|
|
|
<td class="org-right">0.270049</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-11.829303</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.727757</td>
|
|
|
|
|
<td class="org-right">0.298961</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">-3.224773</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.409416</td>
|
|
|
|
|
<td class="org-right">0.478319</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">-7.832194</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.477835</td>
|
|
|
|
|
<td class="org-right">0.609820</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-13.290489</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.084849</td>
|
|
|
|
|
<td class="org-right">0.651450</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">-11.828671</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.486349</td>
|
|
|
|
|
<td class="org-right">0.262155</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-16.719820</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.730324</td>
|
|
|
|
|
<td class="org-right">0.394674</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-11.939218</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.845033</td>
|
|
|
|
|
<td class="org-right">0.597923</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-14.731778</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.779785</td>
|
|
|
|
|
<td class="org-right">0.251977</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-13.819555</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.950545</td>
|
|
|
|
|
<td class="org-right">0.076711</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-10.848822</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.229805</td>
|
|
|
|
|
<td class="org-right">0.081725</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-11.530775</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.931179</td>
|
|
|
|
|
<td class="org-right">0.082804</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-13.740165</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.464871</td>
|
|
|
|
|
<td class="org-right">0.042543</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-12.334916</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.915457</td>
|
|
|
|
|
<td class="org-right">0.575202</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-13.490053</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.262607</td>
|
|
|
|
|
<td class="org-right">0.346545</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-15.910229</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.218344</td>
|
|
|
|
|
<td class="org-right">0.390824</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-24.206976</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.381054</td>
|
|
|
|
|
<td class="org-right">0.272835</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-12.026395</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.134504</td>
|
|
|
|
|
<td class="org-right">0.789646</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-18.231622</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.264445</td>
|
|
|
|
|
<td class="org-right">0.727429</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-18.556005</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.198797</td>
|
|
|
|
|
<td class="org-right">0.472302</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">-15.435639</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.265861</td>
|
|
|
|
|
<td class="org-right">0.427908</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-10.537012</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.598913</td>
|
|
|
|
|
<td class="org-right">0.159695</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-7.094202</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.921651</td>
|
|
|
|
|
<td class="org-right">0.208185</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-11.241954</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.588809</td>
|
|
|
|
|
<td class="org-right">0.238132</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-16.671508</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.428159</td>
|
|
|
|
|
<td class="org-right">0.035385</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-2.205628</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.616249</td>
|
|
|
|
|
<td class="org-right">0.208698</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-8.347308</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.783586</td>
|
|
|
|
|
<td class="org-right">0.084897</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-4.726728</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.261719</td>
|
|
|
|
|
<td class="org-right">0.150263</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">-4.478848</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.934126</td>
|
|
|
|
|
<td class="org-right">0.334123</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-19.124792</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.263550</td>
|
|
|
|
|
<td class="org-right">0.654340</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-28.400957</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.426427</td>
|
|
|
|
|
<td class="org-right">0.124124</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-5.883439</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.077771</td>
|
|
|
|
|
<td class="org-right">0.273166</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-10.814775</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.754660</td>
|
|
|
|
|
<td class="org-right">0.447753</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-17.411264</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.936476</td>
|
|
|
|
|
<td class="org-right">0.225016</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-12.226195</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.382440</td>
|
|
|
|
|
<td class="org-right">0.033360</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">4.116616</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-32.000687</td>
|
|
|
|
|
<td class="org-right">0.177770</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-9.180349</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.572557</td>
|
|
|
|
|
<td class="org-right">0.158797</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-7.155712</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.076194</td>
|
|
|
|
|
<td class="org-right">0.157610</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-17.814920</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.690653</td>
|
|
|
|
|
<td class="org-right">0.226758</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-10.819833</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.323782</td>
|
|
|
|
|
<td class="org-right">0.357585</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-19.713400</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.355983</td>
|
|
|
|
|
<td class="org-right">0.148751</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-9.568719</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.191085</td>
|
|
|
|
|
<td class="org-right">0.176011</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-15.492522</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.269696</td>
|
|
|
|
|
<td class="org-right">0.343164</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-44.701439</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.617058</td>
|
|
|
|
|
<td class="org-right">0.105918</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-9.464121</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.328621</td>
|
|
|
|
|
<td class="org-right">0.803669</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-28.445369</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.985178</td>
|
|
|
|
|
<td class="org-right">0.225004</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-11.292633</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.960320</td>
|
|
|
|
|
<td class="org-right">0.200146</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-6.183349</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.604066</td>
|
|
|
|
|
<td class="org-right">0.341591</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-13.434514</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.251949</td>
|
|
|
|
|
<td class="org-right">0.487171</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-17.462796</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.943845</td>
|
|
|
|
|
<td class="org-right">0.276817</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-18.752034</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">MAD</td>
|
|
|
|
|
<td class="org-right">13.42</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="org5842079"></a>MAD = 13.42<br /></li>
|
|
|
|
|
<li><a id="org61476b5"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-6-1-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-dz-0.5.png" alt="data-g2-dz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="org71914ed"></a>QMC without Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org8ce3b58"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-6-2-1">
|
|
|
|
|
<table id="org7638231" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Ref</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-1.005406</td>
|
|
|
|
|
<td class="org-right">0.000017</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.422342</td>
|
|
|
|
|
<td class="org-right">0.000063</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.949570</td>
|
|
|
|
|
<td class="org-right">0.000204</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.189415</td>
|
|
|
|
|
<td class="org-right">0.000167</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.499999</td>
|
|
|
|
|
<td class="org-right">0.000005</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196328</td>
|
|
|
|
|
<td class="org-right">0.000003</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.789680</td>
|
|
|
|
|
<td class="org-right">0.000095</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182036</td>
|
|
|
|
|
<td class="org-right">0.000014</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.893123</td>
|
|
|
|
|
<td class="org-right">0.000111</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.467707</td>
|
|
|
|
|
<td class="org-right">0.000099</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.115998</td>
|
|
|
|
|
<td class="org-right">0.000111</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.762843</td>
|
|
|
|
|
<td class="org-right">0.000063</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.489387</td>
|
|
|
|
|
<td class="org-right">0.000584</td>
|
|
|
|
|
<td class="org-right">0.644707</td>
|
|
|
|
|
<td class="org-right">0.000598</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">1.447461</td>
|
|
|
|
|
<td class="org-right">0.375096</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.744276</td>
|
|
|
|
|
<td class="org-right">0.000668</td>
|
|
|
|
|
<td class="org-right">0.899598</td>
|
|
|
|
|
<td class="org-right">0.000680</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">0.375397</td>
|
|
|
|
|
<td class="org-right">0.426707</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.983379</td>
|
|
|
|
|
<td class="org-right">0.000770</td>
|
|
|
|
|
<td class="org-right">1.138704</td>
|
|
|
|
|
<td class="org-right">0.000781</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">1.132012</td>
|
|
|
|
|
<td class="org-right">0.490174</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.711544</td>
|
|
|
|
|
<td class="org-right">0.000153</td>
|
|
|
|
|
<td class="org-right">0.289206</td>
|
|
|
|
|
<td class="org-right">0.000166</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">0.191740</td>
|
|
|
|
|
<td class="org-right">0.103885</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.727420</td>
|
|
|
|
|
<td class="org-right">0.000148</td>
|
|
|
|
|
<td class="org-right">0.305081</td>
|
|
|
|
|
<td class="org-right">0.000161</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">0.615573</td>
|
|
|
|
|
<td class="org-right">0.101272</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.413712</td>
|
|
|
|
|
<td class="org-right">0.000178</td>
|
|
|
|
|
<td class="org-right">0.491374</td>
|
|
|
|
|
<td class="org-right">0.000189</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">0.360485</td>
|
|
|
|
|
<td class="org-right">0.118741</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.500012</td>
|
|
|
|
|
<td class="org-right">0.000804</td>
|
|
|
|
|
<td class="org-right">0.628105</td>
|
|
|
|
|
<td class="org-right">0.000832</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-1.816343</td>
|
|
|
|
|
<td class="org-right">0.521865</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.094266</td>
|
|
|
|
|
<td class="org-right">0.000377</td>
|
|
|
|
|
<td class="org-right">0.671930</td>
|
|
|
|
|
<td class="org-right">0.000383</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">1.022969</td>
|
|
|
|
|
<td class="org-right">0.240071</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.056035</td>
|
|
|
|
|
<td class="org-right">0.000123</td>
|
|
|
|
|
<td class="org-right">0.133695</td>
|
|
|
|
|
<td class="org-right">0.000138</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-0.128821</td>
|
|
|
|
|
<td class="org-right">0.086597</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.987308</td>
|
|
|
|
|
<td class="org-right">0.000616</td>
|
|
|
|
|
<td class="org-right">0.088169</td>
|
|
|
|
|
<td class="org-right">0.000739</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-3.659111</td>
|
|
|
|
|
<td class="org-right">0.463821</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.228251</td>
|
|
|
|
|
<td class="org-right">0.000660</td>
|
|
|
|
|
<td class="org-right">0.089267</td>
|
|
|
|
|
<td class="org-right">0.000710</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-6.797869</td>
|
|
|
|
|
<td class="org-right">0.445649</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.935265</td>
|
|
|
|
|
<td class="org-right">0.000858</td>
|
|
|
|
|
<td class="org-right">0.092573</td>
|
|
|
|
|
<td class="org-right">0.000889</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-7.609892</td>
|
|
|
|
|
<td class="org-right">0.557853</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.498861</td>
|
|
|
|
|
<td class="org-right">0.000499</td>
|
|
|
|
|
<td class="org-right">0.286838</td>
|
|
|
|
|
<td class="org-right">0.000512</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-1.230928</td>
|
|
|
|
|
<td class="org-right">0.321064</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.728832</td>
|
|
|
|
|
<td class="org-right">0.000552</td>
|
|
|
|
|
<td class="org-right">0.413368</td>
|
|
|
|
|
<td class="org-right">0.000567</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-0.208251</td>
|
|
|
|
|
<td class="org-right">0.355755</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.823698</td>
|
|
|
|
|
<td class="org-right">0.002088</td>
|
|
|
|
|
<td class="org-right">0.615111</td>
|
|
|
|
|
<td class="org-right">0.002100</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-3.946408</td>
|
|
|
|
|
<td class="org-right">1.318062</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.809147</td>
|
|
|
|
|
<td class="org-right">0.000535</td>
|
|
|
|
|
<td class="org-right">0.270807</td>
|
|
|
|
|
<td class="org-right">0.000550</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-2.003750</td>
|
|
|
|
|
<td class="org-right">0.345077</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.428399</td>
|
|
|
|
|
<td class="org-right">0.000642</td>
|
|
|
|
|
<td class="org-right">0.049569</td>
|
|
|
|
|
<td class="org-right">0.000723</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-7.926000</td>
|
|
|
|
|
<td class="org-right">0.453759</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.911646</td>
|
|
|
|
|
<td class="org-right">0.000726</td>
|
|
|
|
|
<td class="org-right">0.596184</td>
|
|
|
|
|
<td class="org-right">0.000738</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-0.323590</td>
|
|
|
|
|
<td class="org-right">0.462837</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.253919</td>
|
|
|
|
|
<td class="org-right">0.000265</td>
|
|
|
|
|
<td class="org-right">0.360799</td>
|
|
|
|
|
<td class="org-right">0.000287</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-6.965878</td>
|
|
|
|
|
<td class="org-right">0.180187</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.196548</td>
|
|
|
|
|
<td class="org-right">0.000794</td>
|
|
|
|
|
<td class="org-right">0.410305</td>
|
|
|
|
|
<td class="org-right">0.000824</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-11.982031</td>
|
|
|
|
|
<td class="org-right">0.517188</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.403524</td>
|
|
|
|
|
<td class="org-right">0.000238</td>
|
|
|
|
|
<td class="org-right">0.287529</td>
|
|
|
|
|
<td class="org-right">0.000263</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-2.805611</td>
|
|
|
|
|
<td class="org-right">0.165046</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.125546</td>
|
|
|
|
|
<td class="org-right">0.001003</td>
|
|
|
|
|
<td class="org-right">0.810087</td>
|
|
|
|
|
<td class="org-right">0.001011</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-5.404473</td>
|
|
|
|
|
<td class="org-right">0.634540</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.285601</td>
|
|
|
|
|
<td class="org-right">0.002003</td>
|
|
|
|
|
<td class="org-right">0.747267</td>
|
|
|
|
|
<td class="org-right">0.002008</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-6.107676</td>
|
|
|
|
|
<td class="org-right">1.259772</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.619019</td>
|
|
|
|
|
<td class="org-right">0.000217</td>
|
|
|
|
|
<td class="org-right">0.169451</td>
|
|
|
|
|
<td class="org-right">0.000298</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-0.971823</td>
|
|
|
|
|
<td class="org-right">0.186909</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.208970</td>
|
|
|
|
|
<td class="org-right">0.000638</td>
|
|
|
|
|
<td class="org-right">0.496949</td>
|
|
|
|
|
<td class="org-right">0.000648</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">0.031033</td>
|
|
|
|
|
<td class="org-right">0.406775</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.257070</td>
|
|
|
|
|
<td class="org-right">0.000696</td>
|
|
|
|
|
<td class="org-right">0.441607</td>
|
|
|
|
|
<td class="org-right">0.000708</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-1.940837</td>
|
|
|
|
|
<td class="org-right">0.444111</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.905752</td>
|
|
|
|
|
<td class="org-right">0.000192</td>
|
|
|
|
|
<td class="org-right">0.216339</td>
|
|
|
|
|
<td class="org-right">0.000254</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-6.125233</td>
|
|
|
|
|
<td class="org-right">0.159473</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.593260</td>
|
|
|
|
|
<td class="org-right">0.002090</td>
|
|
|
|
|
<td class="org-right">0.250570</td>
|
|
|
|
|
<td class="org-right">0.002103</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-8.866896</td>
|
|
|
|
|
<td class="org-right">1.319641</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.431228</td>
|
|
|
|
|
<td class="org-right">0.000009</td>
|
|
|
|
|
<td class="org-right">0.038572</td>
|
|
|
|
|
<td class="org-right">0.000011</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.206025</td>
|
|
|
|
|
<td class="org-right">0.006888</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.604326</td>
|
|
|
|
|
<td class="org-right">0.000217</td>
|
|
|
|
|
<td class="org-right">0.218583</td>
|
|
|
|
|
<td class="org-right">0.000273</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-2.143995</td>
|
|
|
|
|
<td class="org-right">0.171552</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.787889</td>
|
|
|
|
|
<td class="org-right">0.000024</td>
|
|
|
|
|
<td class="org-right">0.091562</td>
|
|
|
|
|
<td class="org-right">0.000024</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.544720</td>
|
|
|
|
|
<td class="org-right">0.015313</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.936415</td>
|
|
|
|
|
<td class="org-right">0.000503</td>
|
|
|
|
|
<td class="org-right">0.357054</td>
|
|
|
|
|
<td class="org-right">0.000538</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-4.735054</td>
|
|
|
|
|
<td class="org-right">0.337403</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.257362</td>
|
|
|
|
|
<td class="org-right">0.001121</td>
|
|
|
|
|
<td class="org-right">0.678007</td>
|
|
|
|
|
<td class="org-right">0.001137</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-13.549683</td>
|
|
|
|
|
<td class="org-right">0.713532</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.391012</td>
|
|
|
|
|
<td class="org-right">0.000017</td>
|
|
|
|
|
<td class="org-right">0.026941</td>
|
|
|
|
|
<td class="org-right">0.000032</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">0.088254</td>
|
|
|
|
|
<td class="org-right">0.020137</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.418918</td>
|
|
|
|
|
<td class="org-right">0.000163</td>
|
|
|
|
|
<td class="org-right">0.129239</td>
|
|
|
|
|
<td class="org-right">0.000189</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-2.673761</td>
|
|
|
|
|
<td class="org-right">0.118450</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.074786</td>
|
|
|
|
|
<td class="org-right">0.000206</td>
|
|
|
|
|
<td class="org-right">0.285108</td>
|
|
|
|
|
<td class="org-right">0.000227</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-3.320737</td>
|
|
|
|
|
<td class="org-right">0.142472</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.756541</td>
|
|
|
|
|
<td class="org-right">0.000361</td>
|
|
|
|
|
<td class="org-right">0.466865</td>
|
|
|
|
|
<td class="org-right">0.000373</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-5.418711</td>
|
|
|
|
|
<td class="org-right">0.234145</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.917223</td>
|
|
|
|
|
<td class="org-right">0.000491</td>
|
|
|
|
|
<td class="org-right">0.234420</td>
|
|
|
|
|
<td class="org-right">0.000512</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-6.325104</td>
|
|
|
|
|
<td class="org-right">0.321302</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.970735</td>
|
|
|
|
|
<td class="org-right">0.000656</td>
|
|
|
|
|
<td class="org-right">0.184490</td>
|
|
|
|
|
<td class="org-right">0.000692</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-4.963399</td>
|
|
|
|
|
<td class="org-right">0.434474</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.558893</td>
|
|
|
|
|
<td class="org-right">0.000192</td>
|
|
|
|
|
<td class="org-right">0.165772</td>
|
|
|
|
|
<td class="org-right">0.000221</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-2.778520</td>
|
|
|
|
|
<td class="org-right">0.138972</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.112334</td>
|
|
|
|
|
<td class="org-right">0.000859</td>
|
|
|
|
|
<td class="org-right">0.176919</td>
|
|
|
|
|
<td class="org-right">0.000881</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-5.698304</td>
|
|
|
|
|
<td class="org-right">0.552833</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.708514</td>
|
|
|
|
|
<td class="org-right">0.000219</td>
|
|
|
|
|
<td class="org-right">0.240809</td>
|
|
|
|
|
<td class="org-right">0.000241</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-2.002124</td>
|
|
|
|
|
<td class="org-right">0.151062</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.346294</td>
|
|
|
|
|
<td class="org-right">0.000373</td>
|
|
|
|
|
<td class="org-right">0.378591</td>
|
|
|
|
|
<td class="org-right">0.000386</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-6.531782</td>
|
|
|
|
|
<td class="org-right">0.242174</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.389230</td>
|
|
|
|
|
<td class="org-right">0.000632</td>
|
|
|
|
|
<td class="org-right">0.157233</td>
|
|
|
|
|
<td class="org-right">0.000670</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-4.246237</td>
|
|
|
|
|
<td class="org-right">0.420170</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.640306</td>
|
|
|
|
|
<td class="org-right">0.000661</td>
|
|
|
|
|
<td class="org-right">0.114620</td>
|
|
|
|
|
<td class="org-right">0.000673</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-4.003500</td>
|
|
|
|
|
<td class="org-right">0.422277</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.363397</td>
|
|
|
|
|
<td class="org-right">0.002095</td>
|
|
|
|
|
<td class="org-right">0.837720</td>
|
|
|
|
|
<td class="org-right">0.002099</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-7.078147</td>
|
|
|
|
|
<td class="org-right">1.317096</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-5.005431</td>
|
|
|
|
|
<td class="org-right">0.000169</td>
|
|
|
|
|
<td class="org-right">0.242591</td>
|
|
|
|
|
<td class="org-right">0.000180</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-0.256638</td>
|
|
|
|
|
<td class="org-right">0.113068</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.973161</td>
|
|
|
|
|
<td class="org-right">0.000149</td>
|
|
|
|
|
<td class="org-right">0.210321</td>
|
|
|
|
|
<td class="org-right">0.000162</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">0.201243</td>
|
|
|
|
|
<td class="org-right">0.101394</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.622956</td>
|
|
|
|
|
<td class="org-right">0.000215</td>
|
|
|
|
|
<td class="org-right">0.360118</td>
|
|
|
|
|
<td class="org-right">0.000224</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-1.808494</td>
|
|
|
|
|
<td class="org-right">0.140653</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.276317</td>
|
|
|
|
|
<td class="org-right">0.000343</td>
|
|
|
|
|
<td class="org-right">0.513480</td>
|
|
|
|
|
<td class="org-right">0.000349</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-0.953891</td>
|
|
|
|
|
<td class="org-right">0.219015</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.954192</td>
|
|
|
|
|
<td class="org-right">0.000771</td>
|
|
|
|
|
<td class="org-right">0.298227</td>
|
|
|
|
|
<td class="org-right">0.000781</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-5.317083</td>
|
|
|
|
|
<td class="org-right">0.490341</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.282962</td>
|
|
|
|
|
<td class="org-right">0.001156</td>
|
|
|
|
|
<td class="org-right">0.380718</td>
|
|
|
|
|
<td class="org-right">0.001182</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-21.135723</td>
|
|
|
|
|
<td class="org-right">0.741873</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.198185</td>
|
|
|
|
|
<td class="org-right">0.000889</td>
|
|
|
|
|
<td class="org-right">0.189064</td>
|
|
|
|
|
<td class="org-right">0.000903</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-7.301947</td>
|
|
|
|
|
<td class="org-right">0.566667</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">3.87</td>
|
|
|
|
|
<td class="org-right">0.50</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orge0cbaa3"></a>MAD = 3.9 +/- 0.5<br /></li>
|
|
|
|
|
<li><a id="orgc2c7070"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-6-2-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-dz-0.5.png" alt="data-g2-qmc-dz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orga5e2fba"></a>QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orga8e299f"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-6-3-1">
|
|
|
|
|
<table id="org23bc33e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Ref</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-1.005733</td>
|
|
|
|
|
<td class="org-right">0.000012</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000018</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.422446</td>
|
|
|
|
|
<td class="org-right">0.000070</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000100</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.949689</td>
|
|
|
|
|
<td class="org-right">0.000087</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000122</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.188815</td>
|
|
|
|
|
<td class="org-right">0.000114</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000161</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.499996</td>
|
|
|
|
|
<td class="org-right">0.000007</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000010</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196329</td>
|
|
|
|
|
<td class="org-right">0.000004</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000006</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.789676</td>
|
|
|
|
|
<td class="org-right">0.000079</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000112</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182136</td>
|
|
|
|
|
<td class="org-right">0.000008</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000011</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.893286</td>
|
|
|
|
|
<td class="org-right">0.000064</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000091</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.467896</td>
|
|
|
|
|
<td class="org-right">0.000077</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000109</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.115941</td>
|
|
|
|
|
<td class="org-right">0.000074</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000104</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.762860</td>
|
|
|
|
|
<td class="org-right">0.000047</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000066</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.580444</td>
|
|
|
|
|
<td class="org-right">0.000075</td>
|
|
|
|
|
<td class="org-right">0.074715</td>
|
|
|
|
|
<td class="org-right">0.000076</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">-2.939685</td>
|
|
|
|
|
<td class="org-right">0.047668</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.491168</td>
|
|
|
|
|
<td class="org-right">0.000383</td>
|
|
|
|
|
<td class="org-right">0.646285</td>
|
|
|
|
|
<td class="org-right">0.000408</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">2.437853</td>
|
|
|
|
|
<td class="org-right">0.256215</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.744599</td>
|
|
|
|
|
<td class="org-right">0.000444</td>
|
|
|
|
|
<td class="org-right">0.899725</td>
|
|
|
|
|
<td class="org-right">0.000466</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">0.455073</td>
|
|
|
|
|
<td class="org-right">0.292715</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.983176</td>
|
|
|
|
|
<td class="org-right">0.000623</td>
|
|
|
|
|
<td class="org-right">1.138311</td>
|
|
|
|
|
<td class="org-right">0.000640</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">0.885531</td>
|
|
|
|
|
<td class="org-right">0.401733</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.711440</td>
|
|
|
|
|
<td class="org-right">0.000139</td>
|
|
|
|
|
<td class="org-right">0.289004</td>
|
|
|
|
|
<td class="org-right">0.000157</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">0.064962</td>
|
|
|
|
|
<td class="org-right">0.098268</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.727391</td>
|
|
|
|
|
<td class="org-right">0.000143</td>
|
|
|
|
|
<td class="org-right">0.304954</td>
|
|
|
|
|
<td class="org-right">0.000160</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">0.535803</td>
|
|
|
|
|
<td class="org-right">0.100646</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.413712</td>
|
|
|
|
|
<td class="org-right">0.000127</td>
|
|
|
|
|
<td class="org-right">0.491280</td>
|
|
|
|
|
<td class="org-right">0.000147</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">0.301192</td>
|
|
|
|
|
<td class="org-right">0.092205</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.499891</td>
|
|
|
|
|
<td class="org-right">0.000809</td>
|
|
|
|
|
<td class="org-right">0.627770</td>
|
|
|
|
|
<td class="org-right">0.000817</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-2.026712</td>
|
|
|
|
|
<td class="org-right">0.512703</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.093698</td>
|
|
|
|
|
<td class="org-right">0.000266</td>
|
|
|
|
|
<td class="org-right">0.671270</td>
|
|
|
|
|
<td class="org-right">0.000276</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">0.608405</td>
|
|
|
|
|
<td class="org-right">0.173340</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.056197</td>
|
|
|
|
|
<td class="org-right">0.000083</td>
|
|
|
|
|
<td class="org-right">0.133756</td>
|
|
|
|
|
<td class="org-right">0.000109</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-0.090328</td>
|
|
|
|
|
<td class="org-right">0.068429</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.987339</td>
|
|
|
|
|
<td class="org-right">0.000995</td>
|
|
|
|
|
<td class="org-right">0.087961</td>
|
|
|
|
|
<td class="org-right">0.001010</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-3.789372</td>
|
|
|
|
|
<td class="org-right">0.633674</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.225577</td>
|
|
|
|
|
<td class="org-right">0.000775</td>
|
|
|
|
|
<td class="org-right">0.087074</td>
|
|
|
|
|
<td class="org-right">0.000788</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-8.174187</td>
|
|
|
|
|
<td class="org-right">0.494734</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.934845</td>
|
|
|
|
|
<td class="org-right">0.000499</td>
|
|
|
|
|
<td class="org-right">0.091871</td>
|
|
|
|
|
<td class="org-right">0.000511</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-8.050392</td>
|
|
|
|
|
<td class="org-right">0.320560</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.497971</td>
|
|
|
|
|
<td class="org-right">0.000251</td>
|
|
|
|
|
<td class="org-right">0.285850</td>
|
|
|
|
|
<td class="org-right">0.000272</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-1.851206</td>
|
|
|
|
|
<td class="org-right">0.170797</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.728259</td>
|
|
|
|
|
<td class="org-right">0.000361</td>
|
|
|
|
|
<td class="org-right">0.412527</td>
|
|
|
|
|
<td class="org-right">0.000373</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-0.735981</td>
|
|
|
|
|
<td class="org-right">0.234286</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.827070</td>
|
|
|
|
|
<td class="org-right">0.001289</td>
|
|
|
|
|
<td class="org-right">0.618053</td>
|
|
|
|
|
<td class="org-right">0.001297</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-2.100522</td>
|
|
|
|
|
<td class="org-right">0.813791</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.807213</td>
|
|
|
|
|
<td class="org-right">0.000434</td>
|
|
|
|
|
<td class="org-right">0.268826</td>
|
|
|
|
|
<td class="org-right">0.000446</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-3.246664</td>
|
|
|
|
|
<td class="org-right">0.279694</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.424857</td>
|
|
|
|
|
<td class="org-right">0.000827</td>
|
|
|
|
|
<td class="org-right">0.047228</td>
|
|
|
|
|
<td class="org-right">0.000857</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-9.394885</td>
|
|
|
|
|
<td class="org-right">0.538069</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.912166</td>
|
|
|
|
|
<td class="org-right">0.000600</td>
|
|
|
|
|
<td class="org-right">0.596443</td>
|
|
|
|
|
<td class="org-right">0.000608</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-0.161127</td>
|
|
|
|
|
<td class="org-right">0.381237</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.254291</td>
|
|
|
|
|
<td class="org-right">0.000159</td>
|
|
|
|
|
<td class="org-right">0.361014</td>
|
|
|
|
|
<td class="org-right">0.000172</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-6.831237</td>
|
|
|
|
|
<td class="org-right">0.107807</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.194557</td>
|
|
|
|
|
<td class="org-right">0.000902</td>
|
|
|
|
|
<td class="org-right">0.407994</td>
|
|
|
|
|
<td class="org-right">0.000911</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-13.432729</td>
|
|
|
|
|
<td class="org-right">0.571901</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.403508</td>
|
|
|
|
|
<td class="org-right">0.000134</td>
|
|
|
|
|
<td class="org-right">0.287577</td>
|
|
|
|
|
<td class="org-right">0.000153</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-2.775745</td>
|
|
|
|
|
<td class="org-right">0.096133</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.128469</td>
|
|
|
|
|
<td class="org-right">0.000930</td>
|
|
|
|
|
<td class="org-right">0.812755</td>
|
|
|
|
|
<td class="org-right">0.000936</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-3.730536</td>
|
|
|
|
|
<td class="org-right">0.587170</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.289905</td>
|
|
|
|
|
<td class="org-right">0.000597</td>
|
|
|
|
|
<td class="org-right">0.751536</td>
|
|
|
|
|
<td class="org-right">0.000607</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-3.428421</td>
|
|
|
|
|
<td class="org-right">0.380612</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.618568</td>
|
|
|
|
|
<td class="org-right">0.000238</td>
|
|
|
|
|
<td class="org-right">0.168884</td>
|
|
|
|
|
<td class="org-right">0.000254</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-1.328058</td>
|
|
|
|
|
<td class="org-right">0.159119</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.209503</td>
|
|
|
|
|
<td class="org-right">0.000366</td>
|
|
|
|
|
<td class="org-right">0.497386</td>
|
|
|
|
|
<td class="org-right">0.000382</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">0.305097</td>
|
|
|
|
|
<td class="org-right">0.239420</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.256546</td>
|
|
|
|
|
<td class="org-right">0.000832</td>
|
|
|
|
|
<td class="org-right">0.440819</td>
|
|
|
|
|
<td class="org-right">0.000838</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-2.435571</td>
|
|
|
|
|
<td class="org-right">0.525542</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.905370</td>
|
|
|
|
|
<td class="org-right">0.000150</td>
|
|
|
|
|
<td class="org-right">0.216560</td>
|
|
|
|
|
<td class="org-right">0.000189</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-5.986662</td>
|
|
|
|
|
<td class="org-right">0.118575</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.594348</td>
|
|
|
|
|
<td class="org-right">0.000910</td>
|
|
|
|
|
<td class="org-right">0.251377</td>
|
|
|
|
|
<td class="org-right">0.000916</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-8.360050</td>
|
|
|
|
|
<td class="org-right">0.574866</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.431297</td>
|
|
|
|
|
<td class="org-right">0.000010</td>
|
|
|
|
|
<td class="org-right">0.038639</td>
|
|
|
|
|
<td class="org-right">0.000013</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.163614</td>
|
|
|
|
|
<td class="org-right">0.008245</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.603053</td>
|
|
|
|
|
<td class="org-right">0.000218</td>
|
|
|
|
|
<td class="org-right">0.217910</td>
|
|
|
|
|
<td class="org-right">0.000246</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-2.566504</td>
|
|
|
|
|
<td class="org-right">0.154164</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.788039</td>
|
|
|
|
|
<td class="org-right">0.000016</td>
|
|
|
|
|
<td class="org-right">0.091715</td>
|
|
|
|
|
<td class="org-right">0.000018</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.448955</td>
|
|
|
|
|
<td class="org-right">0.011471</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.937268</td>
|
|
|
|
|
<td class="org-right">0.000408</td>
|
|
|
|
|
<td class="org-right">0.357917</td>
|
|
|
|
|
<td class="org-right">0.000438</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-4.193666</td>
|
|
|
|
|
<td class="org-right">0.274874</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.257960</td>
|
|
|
|
|
<td class="org-right">0.000674</td>
|
|
|
|
|
<td class="org-right">0.678627</td>
|
|
|
|
|
<td class="org-right">0.000693</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-13.161038</td>
|
|
|
|
|
<td class="org-right">0.434984</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.391068</td>
|
|
|
|
|
<td class="org-right">0.000018</td>
|
|
|
|
|
<td class="org-right">0.026796</td>
|
|
|
|
|
<td class="org-right">0.000024</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-0.002375</td>
|
|
|
|
|
<td class="org-right">0.015169</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.287768</td>
|
|
|
|
|
<td class="org-right">0.000707</td>
|
|
|
|
|
<td class="org-right">0.155943</td>
|
|
|
|
|
<td class="org-right">0.000712</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">-0.913983</td>
|
|
|
|
|
<td class="org-right">0.446988</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.418942</td>
|
|
|
|
|
<td class="org-right">0.000074</td>
|
|
|
|
|
<td class="org-right">0.129271</td>
|
|
|
|
|
<td class="org-right">0.000109</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-2.654017</td>
|
|
|
|
|
<td class="org-right">0.068307</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.074886</td>
|
|
|
|
|
<td class="org-right">0.000191</td>
|
|
|
|
|
<td class="org-right">0.285219</td>
|
|
|
|
|
<td class="org-right">0.000208</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-3.250996</td>
|
|
|
|
|
<td class="org-right">0.130244</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.756232</td>
|
|
|
|
|
<td class="org-right">0.000175</td>
|
|
|
|
|
<td class="org-right">0.466569</td>
|
|
|
|
|
<td class="org-right">0.000194</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-5.604107</td>
|
|
|
|
|
<td class="org-right">0.121553</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.917289</td>
|
|
|
|
|
<td class="org-right">0.000376</td>
|
|
|
|
|
<td class="org-right">0.234327</td>
|
|
|
|
|
<td class="org-right">0.000389</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-6.383679</td>
|
|
|
|
|
<td class="org-right">0.244231</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.967636</td>
|
|
|
|
|
<td class="org-right">0.000316</td>
|
|
|
|
|
<td class="org-right">0.181064</td>
|
|
|
|
|
<td class="org-right">0.000341</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-7.113317</td>
|
|
|
|
|
<td class="org-right">0.214147</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.558421</td>
|
|
|
|
|
<td class="org-right">0.000179</td>
|
|
|
|
|
<td class="org-right">0.165140</td>
|
|
|
|
|
<td class="org-right">0.000190</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-3.175345</td>
|
|
|
|
|
<td class="org-right">0.119481</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.111447</td>
|
|
|
|
|
<td class="org-right">0.000355</td>
|
|
|
|
|
<td class="org-right">0.175656</td>
|
|
|
|
|
<td class="org-right">0.000388</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-6.491089</td>
|
|
|
|
|
<td class="org-right">0.243166</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.708803</td>
|
|
|
|
|
<td class="org-right">0.000129</td>
|
|
|
|
|
<td class="org-right">0.240916</td>
|
|
|
|
|
<td class="org-right">0.000151</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-1.935333</td>
|
|
|
|
|
<td class="org-right">0.094517</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.346383</td>
|
|
|
|
|
<td class="org-right">0.000201</td>
|
|
|
|
|
<td class="org-right">0.378501</td>
|
|
|
|
|
<td class="org-right">0.000216</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-6.588341</td>
|
|
|
|
|
<td class="org-right">0.135759</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.388289</td>
|
|
|
|
|
<td class="org-right">0.000574</td>
|
|
|
|
|
<td class="org-right">0.156408</td>
|
|
|
|
|
<td class="org-right">0.000593</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-4.764171</td>
|
|
|
|
|
<td class="org-right">0.371910</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.641189</td>
|
|
|
|
|
<td class="org-right">0.000167</td>
|
|
|
|
|
<td class="org-right">0.115469</td>
|
|
|
|
|
<td class="org-right">0.000191</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-3.470581</td>
|
|
|
|
|
<td class="org-right">0.120134</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.371029</td>
|
|
|
|
|
<td class="org-right">0.000691</td>
|
|
|
|
|
<td class="org-right">0.845336</td>
|
|
|
|
|
<td class="org-right">0.000699</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-2.299207</td>
|
|
|
|
|
<td class="org-right">0.438595</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-5.005695</td>
|
|
|
|
|
<td class="org-right">0.000197</td>
|
|
|
|
|
<td class="org-right">0.242843</td>
|
|
|
|
|
<td class="org-right">0.000202</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-0.098230</td>
|
|
|
|
|
<td class="org-right">0.127067</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.973133</td>
|
|
|
|
|
<td class="org-right">0.000133</td>
|
|
|
|
|
<td class="org-right">0.210282</td>
|
|
|
|
|
<td class="org-right">0.000142</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">0.176718</td>
|
|
|
|
|
<td class="org-right">0.088899</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.623565</td>
|
|
|
|
|
<td class="org-right">0.000149</td>
|
|
|
|
|
<td class="org-right">0.360719</td>
|
|
|
|
|
<td class="org-right">0.000157</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-1.431566</td>
|
|
|
|
|
<td class="org-right">0.098601</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.276686</td>
|
|
|
|
|
<td class="org-right">0.000227</td>
|
|
|
|
|
<td class="org-right">0.513844</td>
|
|
|
|
|
<td class="org-right">0.000233</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-0.725479</td>
|
|
|
|
|
<td class="org-right">0.146503</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.954139</td>
|
|
|
|
|
<td class="org-right">0.000398</td>
|
|
|
|
|
<td class="org-right">0.297994</td>
|
|
|
|
|
<td class="org-right">0.000406</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-5.463401</td>
|
|
|
|
|
<td class="org-right">0.254487</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.287379</td>
|
|
|
|
|
<td class="org-right">0.001756</td>
|
|
|
|
|
<td class="org-right">0.384866</td>
|
|
|
|
|
<td class="org-right">0.001762</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-18.532671</td>
|
|
|
|
|
<td class="org-right">1.105766</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.197448</td>
|
|
|
|
|
<td class="org-right">0.000375</td>
|
|
|
|
|
<td class="org-right">0.188221</td>
|
|
|
|
|
<td class="org-right">0.000388</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-7.830742</td>
|
|
|
|
|
<td class="org-right">0.243477</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">3.74</td>
|
|
|
|
|
<td class="org-right">0.35</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orgca02065"></a>MAD = 3.74 +/- 0.35<br /></li>
|
|
|
|
|
<li><a id="org39c88f8"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-6-3-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-dz-0.5-jast.png" alt="data-g2-qmc-dz-0.5-jast.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-orge6072c5" class="outline-4">
|
|
|
|
|
<h4 id="orge6072c5"><span class="section-number-4">3.1.7</span> <span class="todo TODO">TODO</span> \(\mu=1\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-1-7">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org287c7a7"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org9c41d8a"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-7-1-1">
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.997611</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.420006</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.923700</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.213585</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.500915</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.195702</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.797528</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.174255</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.905353</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.454169</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.093127</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.752249</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.556311</td>
|
|
|
|
|
<td class="org-right">0.057785</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">-13.563652</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.457919</td>
|
|
|
|
|
<td class="org-right">0.616077</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">-16.518135</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.713486</td>
|
|
|
|
|
<td class="org-right">0.869814</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">-18.314755</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.952030</td>
|
|
|
|
|
<td class="org-right">1.106528</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">-19.058990</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.693312</td>
|
|
|
|
|
<td class="org-right">0.271476</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-10.933550</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.719689</td>
|
|
|
|
|
<td class="org-right">0.297853</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">-3.920345</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.400261</td>
|
|
|
|
|
<td class="org-right">0.477510</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">-8.339553</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.453467</td>
|
|
|
|
|
<td class="org-right">0.607016</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-15.050240</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.076058</td>
|
|
|
|
|
<td class="org-right">0.652392</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">-11.237459</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.045004</td>
|
|
|
|
|
<td class="org-right">0.124083</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-6.160218</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.919364</td>
|
|
|
|
|
<td class="org-right">0.071964</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-13.828005</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.205454</td>
|
|
|
|
|
<td class="org-right">0.068169</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-20.037087</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.900816</td>
|
|
|
|
|
<td class="org-right">0.071763</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-20.668394</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.473830</td>
|
|
|
|
|
<td class="org-right">0.256296</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-20.396634</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.713154</td>
|
|
|
|
|
<td class="org-right">0.387795</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-16.255639</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.813665</td>
|
|
|
|
|
<td class="org-right">0.582952</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-24.126272</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.764849</td>
|
|
|
|
|
<td class="org-right">0.251716</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-13.983341</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.446924</td>
|
|
|
|
|
<td class="org-right">0.019754</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-26.635101</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.894495</td>
|
|
|
|
|
<td class="org-right">0.567305</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-18.445616</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.252592</td>
|
|
|
|
|
<td class="org-right">0.345408</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-16.623808</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.189337</td>
|
|
|
|
|
<td class="org-right">0.376800</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-33.006901</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.368755</td>
|
|
|
|
|
<td class="org-right">0.273798</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-11.421902</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.111642</td>
|
|
|
|
|
<td class="org-right">0.782622</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-22.639454</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.240701</td>
|
|
|
|
|
<td class="org-right">0.723907</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-20.765895</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.586327</td>
|
|
|
|
|
<td class="org-right">0.161712</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-5.828337</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.182131</td>
|
|
|
|
|
<td class="org-right">0.463682</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">-20.844565</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.244739</td>
|
|
|
|
|
<td class="org-right">0.418464</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-16.463310</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.920723</td>
|
|
|
|
|
<td class="org-right">0.206223</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-12.472870</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.558798</td>
|
|
|
|
|
<td class="org-right">0.228829</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-22.509312</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.428740</td>
|
|
|
|
|
<td class="org-right">0.037335</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.981967</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.610269</td>
|
|
|
|
|
<td class="org-right">0.200982</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-13.189002</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.245074</td>
|
|
|
|
|
<td class="org-right">0.147118</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">-6.451842</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.780131</td>
|
|
|
|
|
<td class="org-right">0.083514</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-5.595016</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.913827</td>
|
|
|
|
|
<td class="org-right">0.318770</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-28.758523</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.236209</td>
|
|
|
|
|
<td class="org-right">0.637492</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-38.973422</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.381829</td>
|
|
|
|
|
<td class="org-right">0.033319</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">4.090576</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.417551</td>
|
|
|
|
|
<td class="org-right">0.119108</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-9.031300</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.066479</td>
|
|
|
|
|
<td class="org-right">0.267120</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-14.608265</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.743572</td>
|
|
|
|
|
<td class="org-right">0.443298</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-20.207041</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.910441</td>
|
|
|
|
|
<td class="org-right">0.207560</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-23.180446</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.972406</td>
|
|
|
|
|
<td class="org-right">0.161699</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-19.265204</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.563117</td>
|
|
|
|
|
<td class="org-right">0.156848</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-8.378547</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.062640</td>
|
|
|
|
|
<td class="org-right">0.154302</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-19.890610</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.680727</td>
|
|
|
|
|
<td class="org-right">0.224728</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-12.093475</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.313051</td>
|
|
|
|
|
<td class="org-right">0.356137</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-20.622042</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.329036</td>
|
|
|
|
|
<td class="org-right">0.142783</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-13.313735</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.607564</td>
|
|
|
|
|
<td class="org-right">0.103066</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-11.253977</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.308470</td>
|
|
|
|
|
<td class="org-right">0.798481</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-31.701140</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.979344</td>
|
|
|
|
|
<td class="org-right">0.225265</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-11.129170</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.951475</td>
|
|
|
|
|
<td class="org-right">0.197395</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-7.909620</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.594545</td>
|
|
|
|
|
<td class="org-right">0.339551</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-14.714664</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.242349</td>
|
|
|
|
|
<td class="org-right">0.486439</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-17.922019</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.925622</td>
|
|
|
|
|
<td class="org-right">0.268019</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-24.272418</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.224462</td>
|
|
|
|
|
<td class="org-right">0.320629</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-58.842540</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.163354</td>
|
|
|
|
|
<td class="org-right">0.164874</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-22.481123</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">MAD</td>
|
|
|
|
|
<td class="org-right">17.07</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orgc4ff1f3"></a>MAD = 17.07<br /></li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="orgd2898c2"></a>QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orgae328a4"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-7-2-1">
|
|
|
|
|
<table id="org7b182c2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Reference</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-1.007952</td>
|
|
|
|
|
<td class="org-right">0.000012</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000016</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.429616</td>
|
|
|
|
|
<td class="org-right">0.000033</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000047</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.957911</td>
|
|
|
|
|
<td class="org-right">0.000125</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000176</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.189708</td>
|
|
|
|
|
<td class="org-right">0.000075</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000106</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.499984</td>
|
|
|
|
|
<td class="org-right">0.000020</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000029</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196348</td>
|
|
|
|
|
<td class="org-right">0.000010</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000014</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.794416</td>
|
|
|
|
|
<td class="org-right">0.000037</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000052</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182103</td>
|
|
|
|
|
<td class="org-right">0.000035</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000050</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.895865</td>
|
|
|
|
|
<td class="org-right">0.000051</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000073</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.471376</td>
|
|
|
|
|
<td class="org-right">0.000041</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000059</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.122606</td>
|
|
|
|
|
<td class="org-right">0.000038</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000054</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.764793</td>
|
|
|
|
|
<td class="org-right">0.000031</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000044</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.495100</td>
|
|
|
|
|
<td class="org-right">0.000288</td>
|
|
|
|
|
<td class="org-right">0.635900</td>
|
|
|
|
|
<td class="org-right">0.000299</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">-4.078810</td>
|
|
|
|
|
<td class="org-right">0.187395</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.747119</td>
|
|
|
|
|
<td class="org-right">0.000376</td>
|
|
|
|
|
<td class="org-right">0.887951</td>
|
|
|
|
|
<td class="org-right">0.000390</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">-6.933248</td>
|
|
|
|
|
<td class="org-right">0.244737</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.983968</td>
|
|
|
|
|
<td class="org-right">0.000387</td>
|
|
|
|
|
<td class="org-right">1.124832</td>
|
|
|
|
|
<td class="org-right">0.000412</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">-7.572876</td>
|
|
|
|
|
<td class="org-right">0.258278</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.716232</td>
|
|
|
|
|
<td class="org-right">0.000080</td>
|
|
|
|
|
<td class="org-right">0.286648</td>
|
|
|
|
|
<td class="org-right">0.000095</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-1.413201</td>
|
|
|
|
|
<td class="org-right">0.059843</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.730644</td>
|
|
|
|
|
<td class="org-right">0.000050</td>
|
|
|
|
|
<td class="org-right">0.301060</td>
|
|
|
|
|
<td class="org-right">0.000073</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">-1.907457</td>
|
|
|
|
|
<td class="org-right">0.045621</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.416019</td>
|
|
|
|
|
<td class="org-right">0.000097</td>
|
|
|
|
|
<td class="org-right">0.486452</td>
|
|
|
|
|
<td class="org-right">0.000119</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">-2.728686</td>
|
|
|
|
|
<td class="org-right">0.074912</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.506947</td>
|
|
|
|
|
<td class="org-right">0.000469</td>
|
|
|
|
|
<td class="org-right">0.619468</td>
|
|
|
|
|
<td class="org-right">0.000490</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-7.236181</td>
|
|
|
|
|
<td class="org-right">0.307687</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.094626</td>
|
|
|
|
|
<td class="org-right">0.000167</td>
|
|
|
|
|
<td class="org-right">0.665074</td>
|
|
|
|
|
<td class="org-right">0.000189</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">-3.279230</td>
|
|
|
|
|
<td class="org-right">0.118604</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.062427</td>
|
|
|
|
|
<td class="org-right">0.000050</td>
|
|
|
|
|
<td class="org-right">0.132827</td>
|
|
|
|
|
<td class="org-right">0.000063</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-0.673247</td>
|
|
|
|
|
<td class="org-right">0.039828</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-30.001476</td>
|
|
|
|
|
<td class="org-right">0.000279</td>
|
|
|
|
|
<td class="org-right">0.085654</td>
|
|
|
|
|
<td class="org-right">0.000374</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-5.236972</td>
|
|
|
|
|
<td class="org-right">0.234638</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.236680</td>
|
|
|
|
|
<td class="org-right">0.000338</td>
|
|
|
|
|
<td class="org-right">0.089061</td>
|
|
|
|
|
<td class="org-right">0.000368</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-6.927034</td>
|
|
|
|
|
<td class="org-right">0.230722</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.944753</td>
|
|
|
|
|
<td class="org-right">0.000369</td>
|
|
|
|
|
<td class="org-right">0.090977</td>
|
|
|
|
|
<td class="org-right">0.000392</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-8.611150</td>
|
|
|
|
|
<td class="org-right">0.246245</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.506720</td>
|
|
|
|
|
<td class="org-right">0.000166</td>
|
|
|
|
|
<td class="org-right">0.282687</td>
|
|
|
|
|
<td class="org-right">0.000173</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-3.835671</td>
|
|
|
|
|
<td class="org-right">0.108781</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.735455</td>
|
|
|
|
|
<td class="org-right">0.000243</td>
|
|
|
|
|
<td class="org-right">0.409974</td>
|
|
|
|
|
<td class="org-right">0.000251</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-2.338246</td>
|
|
|
|
|
<td class="org-right">0.157395</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.832076</td>
|
|
|
|
|
<td class="org-right">0.000396</td>
|
|
|
|
|
<td class="org-right">0.610730</td>
|
|
|
|
|
<td class="org-right">0.000411</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-6.695775</td>
|
|
|
|
|
<td class="org-right">0.257696</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.817846</td>
|
|
|
|
|
<td class="org-right">0.000198</td>
|
|
|
|
|
<td class="org-right">0.265623</td>
|
|
|
|
|
<td class="org-right">0.000204</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-5.256451</td>
|
|
|
|
|
<td class="org-right">0.128007</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.432448</td>
|
|
|
|
|
<td class="org-right">0.000286</td>
|
|
|
|
|
<td class="org-right">0.053032</td>
|
|
|
|
|
<td class="org-right">0.000323</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-5.753097</td>
|
|
|
|
|
<td class="org-right">0.202704</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.915252</td>
|
|
|
|
|
<td class="org-right">0.000192</td>
|
|
|
|
|
<td class="org-right">0.589803</td>
|
|
|
|
|
<td class="org-right">0.000205</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-4.327743</td>
|
|
|
|
|
<td class="org-right">0.128890</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.256766</td>
|
|
|
|
|
<td class="org-right">0.000110</td>
|
|
|
|
|
<td class="org-right">0.360933</td>
|
|
|
|
|
<td class="org-right">0.000128</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-6.881910</td>
|
|
|
|
|
<td class="org-right">0.080388</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.200709</td>
|
|
|
|
|
<td class="org-right">0.000311</td>
|
|
|
|
|
<td class="org-right">0.409011</td>
|
|
|
|
|
<td class="org-right">0.000330</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-12.794101</td>
|
|
|
|
|
<td class="org-right">0.206847</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.408516</td>
|
|
|
|
|
<td class="org-right">0.000100</td>
|
|
|
|
|
<td class="org-right">0.285942</td>
|
|
|
|
|
<td class="org-right">0.000114</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-3.801350</td>
|
|
|
|
|
<td class="org-right">0.071679</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.129361</td>
|
|
|
|
|
<td class="org-right">0.000463</td>
|
|
|
|
|
<td class="org-right">0.803944</td>
|
|
|
|
|
<td class="org-right">0.000474</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-9.259382</td>
|
|
|
|
|
<td class="org-right">0.297326</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.292741</td>
|
|
|
|
|
<td class="org-right">0.000585</td>
|
|
|
|
|
<td class="org-right">0.740583</td>
|
|
|
|
|
<td class="org-right">0.000593</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-10.301775</td>
|
|
|
|
|
<td class="org-right">0.372099</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.626549</td>
|
|
|
|
|
<td class="org-right">0.000119</td>
|
|
|
|
|
<td class="org-right">0.168654</td>
|
|
|
|
|
<td class="org-right">0.000174</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-1.472062</td>
|
|
|
|
|
<td class="org-right">0.108954</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.216052</td>
|
|
|
|
|
<td class="org-right">0.000231</td>
|
|
|
|
|
<td class="org-right">0.492035</td>
|
|
|
|
|
<td class="org-right">0.000237</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">-3.052581</td>
|
|
|
|
|
<td class="org-right">0.148532</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.261888</td>
|
|
|
|
|
<td class="org-right">0.000225</td>
|
|
|
|
|
<td class="org-right">0.436423</td>
|
|
|
|
|
<td class="org-right">0.000234</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-5.193910</td>
|
|
|
|
|
<td class="org-right">0.146899</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.905824</td>
|
|
|
|
|
<td class="org-right">0.000099</td>
|
|
|
|
|
<td class="org-right">0.216132</td>
|
|
|
|
|
<td class="org-right">0.000126</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-6.255026</td>
|
|
|
|
|
<td class="org-right">0.078940</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.604341</td>
|
|
|
|
|
<td class="org-right">0.000308</td>
|
|
|
|
|
<td class="org-right">0.250581</td>
|
|
|
|
|
<td class="org-right">0.000337</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-8.859634</td>
|
|
|
|
|
<td class="org-right">0.211492</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.431398</td>
|
|
|
|
|
<td class="org-right">0.000031</td>
|
|
|
|
|
<td class="org-right">0.038703</td>
|
|
|
|
|
<td class="org-right">0.000036</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.123788</td>
|
|
|
|
|
<td class="org-right">0.022885</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.603937</td>
|
|
|
|
|
<td class="org-right">0.000137</td>
|
|
|
|
|
<td class="org-right">0.217881</td>
|
|
|
|
|
<td class="org-right">0.000157</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-2.584419</td>
|
|
|
|
|
<td class="org-right">0.098261</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.788135</td>
|
|
|
|
|
<td class="org-right">0.000087</td>
|
|
|
|
|
<td class="org-right">0.091803</td>
|
|
|
|
|
<td class="org-right">0.000090</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.393157</td>
|
|
|
|
|
<td class="org-right">0.056186</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.946437</td>
|
|
|
|
|
<td class="org-right">0.000151</td>
|
|
|
|
|
<td class="org-right">0.357604</td>
|
|
|
|
|
<td class="org-right">0.000168</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-4.390231</td>
|
|
|
|
|
<td class="org-right">0.105473</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.262196</td>
|
|
|
|
|
<td class="org-right">0.000381</td>
|
|
|
|
|
<td class="org-right">0.673428</td>
|
|
|
|
|
<td class="org-right">0.000397</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-16.423183</td>
|
|
|
|
|
<td class="org-right">0.248963</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.390904</td>
|
|
|
|
|
<td class="org-right">0.000057</td>
|
|
|
|
|
<td class="org-right">0.026697</td>
|
|
|
|
|
<td class="org-right">0.000091</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-0.064714</td>
|
|
|
|
|
<td class="org-right">0.056867</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.423223</td>
|
|
|
|
|
<td class="org-right">0.000077</td>
|
|
|
|
|
<td class="org-right">0.128822</td>
|
|
|
|
|
<td class="org-right">0.000088</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-2.935192</td>
|
|
|
|
|
<td class="org-right">0.054979</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.078569</td>
|
|
|
|
|
<td class="org-right">0.000103</td>
|
|
|
|
|
<td class="org-right">0.284184</td>
|
|
|
|
|
<td class="org-right">0.000117</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-3.900303</td>
|
|
|
|
|
<td class="org-right">0.073179</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.759048</td>
|
|
|
|
|
<td class="org-right">0.000121</td>
|
|
|
|
|
<td class="org-right">0.464680</td>
|
|
|
|
|
<td class="org-right">0.000141</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-6.789571</td>
|
|
|
|
|
<td class="org-right">0.088331</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.925592</td>
|
|
|
|
|
<td class="org-right">0.000208</td>
|
|
|
|
|
<td class="org-right">0.235310</td>
|
|
|
|
|
<td class="org-right">0.000218</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-5.766639</td>
|
|
|
|
|
<td class="org-right">0.136562</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.973912</td>
|
|
|
|
|
<td class="org-right">0.000191</td>
|
|
|
|
|
<td class="org-right">0.182182</td>
|
|
|
|
|
<td class="org-right">0.000216</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-6.411694</td>
|
|
|
|
|
<td class="org-right">0.135831</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.561089</td>
|
|
|
|
|
<td class="org-right">0.000058</td>
|
|
|
|
|
<td class="org-right">0.165240</td>
|
|
|
|
|
<td class="org-right">0.000080</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-3.112470</td>
|
|
|
|
|
<td class="org-right">0.050254</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.117472</td>
|
|
|
|
|
<td class="org-right">0.000189</td>
|
|
|
|
|
<td class="org-right">0.174720</td>
|
|
|
|
|
<td class="org-right">0.000206</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-7.078404</td>
|
|
|
|
|
<td class="org-right">0.129253</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.711387</td>
|
|
|
|
|
<td class="org-right">0.000127</td>
|
|
|
|
|
<td class="org-right">0.240043</td>
|
|
|
|
|
<td class="org-right">0.000139</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-2.483052</td>
|
|
|
|
|
<td class="org-right">0.087424</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.348832</td>
|
|
|
|
|
<td class="org-right">0.000143</td>
|
|
|
|
|
<td class="org-right">0.377504</td>
|
|
|
|
|
<td class="org-right">0.000161</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-7.213913</td>
|
|
|
|
|
<td class="org-right">0.101076</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.397667</td>
|
|
|
|
|
<td class="org-right">0.000319</td>
|
|
|
|
|
<td class="org-right">0.152454</td>
|
|
|
|
|
<td class="org-right">0.000328</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-7.244941</td>
|
|
|
|
|
<td class="org-right">0.205832</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.643378</td>
|
|
|
|
|
<td class="org-right">0.000110</td>
|
|
|
|
|
<td class="org-right">0.113792</td>
|
|
|
|
|
<td class="org-right">0.000126</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-4.522825</td>
|
|
|
|
|
<td class="org-right">0.079298</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.370504</td>
|
|
|
|
|
<td class="org-right">0.000324</td>
|
|
|
|
|
<td class="org-right">0.841015</td>
|
|
|
|
|
<td class="org-right">0.000352</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-5.010801</td>
|
|
|
|
|
<td class="org-right">0.221094</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-5.006307</td>
|
|
|
|
|
<td class="org-right">0.000137</td>
|
|
|
|
|
<td class="org-right">0.241547</td>
|
|
|
|
|
<td class="org-right">0.000147</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-0.912005</td>
|
|
|
|
|
<td class="org-right">0.091954</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.974273</td>
|
|
|
|
|
<td class="org-right">0.000090</td>
|
|
|
|
|
<td class="org-right">0.209513</td>
|
|
|
|
|
<td class="org-right">0.000104</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-0.305909</td>
|
|
|
|
|
<td class="org-right">0.065277</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.623608</td>
|
|
|
|
|
<td class="org-right">0.000133</td>
|
|
|
|
|
<td class="org-right">0.358863</td>
|
|
|
|
|
<td class="org-right">0.000150</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-2.595888</td>
|
|
|
|
|
<td class="org-right">0.093884</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.276709</td>
|
|
|
|
|
<td class="org-right">0.000144</td>
|
|
|
|
|
<td class="org-right">0.511981</td>
|
|
|
|
|
<td class="org-right">0.000169</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-1.894611</td>
|
|
|
|
|
<td class="org-right">0.105885</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.958150</td>
|
|
|
|
|
<td class="org-right">0.000200</td>
|
|
|
|
|
<td class="org-right">0.297492</td>
|
|
|
|
|
<td class="org-right">0.000209</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-5.778347</td>
|
|
|
|
|
<td class="org-right">0.131036</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.288884</td>
|
|
|
|
|
<td class="org-right">0.000689</td>
|
|
|
|
|
<td class="org-right">0.374548</td>
|
|
|
|
|
<td class="org-right">0.000698</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-25.007461</td>
|
|
|
|
|
<td class="org-right">0.437763</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.203776</td>
|
|
|
|
|
<td class="org-right">0.000374</td>
|
|
|
|
|
<td class="org-right">0.185305</td>
|
|
|
|
|
<td class="org-right">0.000380</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-9.660639</td>
|
|
|
|
|
<td class="org-right">0.238324</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">5.38</td>
|
|
|
|
|
<td class="org-right">0.17</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orgcfa4c67"></a>MAD = 5.40 +/- 0.16<br /></li>
|
|
|
|
|
<li><a id="orgf7c7275"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-1-7-2-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-dz-1.0-jast.png" alt="data-g2-qmc-dz-1.0-jast.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-org9418aaf" class="outline-3">
|
|
|
|
|
<h3 id="org9418aaf"><span class="section-number-3">3.2</span> pVTZ, BFD</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-3-2">
|
|
|
|
|
<p>
|
|
|
|
|
BeH removed because of pseudopotential instabilities in QMC
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org9c81a34" class="outline-4">
|
|
|
|
|
<h4 id="org9c81a34"><span class="section-number-4">3.2.1</span> CCSD(T)/cc-pVTZ : 8.09</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org83ad920" class="outline-4">
|
|
|
|
|
<h4 id="org83ad920"><span class="section-number-4">3.2.2</span> <span class="todo TODO">TODO</span> CCSD(T)/VTZ-BFD :</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org448d67e" class="outline-4">
|
|
|
|
|
<h4 id="org448d67e"><span class="section-number-4">3.2.3</span> PBE0/VTZ-BFD : 6.44</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org2d0e7ef" class="outline-4">
|
|
|
|
|
<h4 id="org2d0e7ef"><span class="section-number-4">3.2.4</span> <span class="todo TODO">TODO</span> \(\mu=0\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-2-4">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orgad7d098"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orga76ab92"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-4-1-1">
|
|
|
|
|
<table id="org790f55e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-left">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-left">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-left">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left">MAD</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="orgc1adbe1"></a>MAD =<br /></li>
|
|
|
|
|
<li><a id="orgc5f39d4"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-4-1-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-tz-0.5.png" alt="data-g2-tz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orge084352"></a><span class="todo TODO">TODO</span> QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org5c1d117"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-4-2-1">
|
|
|
|
|
<table id="orga69beac" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Total E</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Reference</th>
|
|
|
|
|
<th scope="col" class="org-left">Error</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left">2.49</td>
|
|
|
|
|
<td class="org-left">0.17</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
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|
|
</div>
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|
</li>
|
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|
|
<li><a id="org8fc5a6b"></a>MAD =<br /></li>
|
|
|
|
|
<li><a id="org3d18a17"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-4-2-3">
|
|
|
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|
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|
|
|
|
<div class="figure">
|
|
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|
|
<p><img src="data-g2-qmc-tz-0.5-jast.png" alt="data-g2-qmc-tz-0.5-jast.png" />
|
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|
|
</p>
|
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|
|
</div>
|
|
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|
</div>
|
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|
</li>
|
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|
|
</ol>
|
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|
|
</li>
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|
</ol>
|
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|
|
</div>
|
|
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|
|
|
|
|
<div id="outline-container-orgdf28480" class="outline-4">
|
|
|
|
|
<h4 id="orgdf28480"><span class="section-number-4">3.2.5</span> <span class="done DONE">DONE</span> \(\mu=1/4\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-2-5">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org026b768"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org3c2f8f0"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-5-1-1">
|
|
|
|
|
<table id="org908afde" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
<colgroup>
|
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|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
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|
|
<col class="org-right" />
|
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|
|
<col class="org-right" />
|
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|
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|
<col class="org-right" />
|
|
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|
|
</colgroup>
|
|
|
|
|
<thead>
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|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>cal</sub></th>
|
|
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|
|
<th scope="col" class="org-right">ae<sub>nr</sub></th>
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|
|
<th scope="col" class="org-right">ae<sub>diff</sub></th>
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|
|
</tr>
|
|
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|
|
|
|
|
|
|
<tr>
|
|
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|
|
<th scope="col" class="org-left"> </th>
|
|
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|
|
<th scope="col" class="org-right">Hartree</th>
|
|
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|
|
<th scope="col" class="org-right">Hartree</th>
|
|
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|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
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|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.994638</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
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|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.418798</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.939612</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.191803</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.498892</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.198879</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.787920</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.184562</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.896821</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.462610</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.108434</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.760535</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.580067</td>
|
|
|
|
|
<td class="org-right">0.086537</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">4.478799</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.488247</td>
|
|
|
|
|
<td class="org-right">0.652867</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">6.568077</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.737941</td>
|
|
|
|
|
<td class="org-right">0.904777</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">3.625083</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.971590</td>
|
|
|
|
|
<td class="org-right">1.140641</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">2.347662</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.698159</td>
|
|
|
|
|
<td class="org-right">0.281577</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-4.595339</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.723904</td>
|
|
|
|
|
<td class="org-right">0.307321</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">2.021468</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.407165</td>
|
|
|
|
|
<td class="org-right">0.491690</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">0.558782</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.488919</td>
|
|
|
|
|
<td class="org-right">0.633833</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">1.777928</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.082097</td>
|
|
|
|
|
<td class="org-right">0.667731</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">-1.612386</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.049247</td>
|
|
|
|
|
<td class="org-right">0.131557</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-1.470090</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.982036</td>
|
|
|
|
|
<td class="org-right">0.102812</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">5.529465</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.243721</td>
|
|
|
|
|
<td class="org-right">0.112307</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">7.659794</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.955604</td>
|
|
|
|
|
<td class="org-right">0.119172</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">9.081158</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.500503</td>
|
|
|
|
|
<td class="org-right">0.293785</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">3.128016</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.736860</td>
|
|
|
|
|
<td class="org-right">0.421241</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">4.731779</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.860561</td>
|
|
|
|
|
<td class="org-right">0.648121</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">16.767976</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.801669</td>
|
|
|
|
|
<td class="org-right">0.274437</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">0.274226</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.459597</td>
|
|
|
|
|
<td class="org-right">0.075991</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">8.654136</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.920253</td>
|
|
|
|
|
<td class="org-right">0.606850</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">6.369094</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.255917</td>
|
|
|
|
|
<td class="org-right">0.361313</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-6.643652</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.221051</td>
|
|
|
|
|
<td class="org-right">0.429625</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">0.141428</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.392667</td>
|
|
|
|
|
<td class="org-right">0.286450</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-3.482939</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.132017</td>
|
|
|
|
|
<td class="org-right">0.820830</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">1.336494</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.278197</td>
|
|
|
|
|
<td class="org-right">0.755397</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-1.005804</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.606246</td>
|
|
|
|
|
<td class="org-right">0.167743</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-2.044105</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.212193</td>
|
|
|
|
|
<td class="org-right">0.506583</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">6.076107</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.272113</td>
|
|
|
|
|
<td class="org-right">0.457603</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">8.096455</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.907592</td>
|
|
|
|
|
<td class="org-right">0.216897</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-5.775072</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.605676</td>
|
|
|
|
|
<td class="org-right">0.270351</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">3.546025</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.427789</td>
|
|
|
|
|
<td class="org-right">0.030031</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-5.565398</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.612130</td>
|
|
|
|
|
<td class="org-right">0.221448</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-0.346485</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.785226</td>
|
|
|
|
|
<td class="org-right">0.087455</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-3.122037</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.946137</td>
|
|
|
|
|
<td class="org-right">0.370297</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">3.574839</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.267523</td>
|
|
|
|
|
<td class="org-right">0.696115</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-2.186674</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.390144</td>
|
|
|
|
|
<td class="org-right">0.021020</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-3.627266</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.278156</td>
|
|
|
|
|
<td class="org-right">0.153981</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">-2.145167</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.420498</td>
|
|
|
|
|
<td class="org-right">0.133686</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">0.116507</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.075118</td>
|
|
|
|
|
<td class="org-right">0.289414</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-0.618891</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.753609</td>
|
|
|
|
|
<td class="org-right">0.469013</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-4.070381</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.943535</td>
|
|
|
|
|
<td class="org-right">0.258795</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">8.969957</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-32.006548</td>
|
|
|
|
|
<td class="org-right">0.212906</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">12.867864</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.563056</td>
|
|
|
|
|
<td class="org-right">0.167343</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-1.792747</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.101771</td>
|
|
|
|
|
<td class="org-right">0.176550</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-5.929775</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.700424</td>
|
|
|
|
|
<td class="org-right">0.240030</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-2.491448</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.335707</td>
|
|
|
|
|
<td class="org-right">0.376421</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-7.893557</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.389744</td>
|
|
|
|
|
<td class="org-right">0.172876</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">5.569710</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.635373</td>
|
|
|
|
|
<td class="org-right">0.114303</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-4.202640</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.347478</td>
|
|
|
|
|
<td class="org-right">0.833056</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-10.005301</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.994242</td>
|
|
|
|
|
<td class="org-right">0.235923</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-4.441145</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.967755</td>
|
|
|
|
|
<td class="org-right">0.209435</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-0.354267</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.612778</td>
|
|
|
|
|
<td class="org-right">0.355567</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-4.664510</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.260591</td>
|
|
|
|
|
<td class="org-right">0.504488</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-6.596281</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.964953</td>
|
|
|
|
|
<td class="org-right">0.307597</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">0.562795</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.335431</td>
|
|
|
|
|
<td class="org-right">0.433355</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">11.894683</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.219941</td>
|
|
|
|
|
<td class="org-right">0.214686</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">8.776544</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">MAD</td>
|
|
|
|
|
<td class="org-right">4.58</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="org4db4a28"></a>MAD = 4.58<br /></li>
|
|
|
|
|
<li><a id="org91893b1"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-5-1-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-tz-0.5.png" alt="data-g2-tz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="org6fe57ee"></a>QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org908e463"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-5-2-1">
|
|
|
|
|
<table id="org36e135c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Reference</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-1.001590</td>
|
|
|
|
|
<td class="org-right">0.000043</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000061</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.037971</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.417927</td>
|
|
|
|
|
<td class="org-right">0.000054</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000077</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.048005</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.944713</td>
|
|
|
|
|
<td class="org-right">0.000094</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000132</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.083062</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.189771</td>
|
|
|
|
|
<td class="org-right">0.000124</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000175</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.109671</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.500003</td>
|
|
|
|
|
<td class="org-right">0.000003</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000005</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.002880</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196326</td>
|
|
|
|
|
<td class="org-right">0.000001</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000002</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.001228</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.789147</td>
|
|
|
|
|
<td class="org-right">0.000096</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000136</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.085566</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182144</td>
|
|
|
|
|
<td class="org-right">0.000002</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000002</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.001489</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.892839</td>
|
|
|
|
|
<td class="org-right">0.000100</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000141</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.088594</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.464868</td>
|
|
|
|
|
<td class="org-right">0.000110</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000155</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.097465</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.111848</td>
|
|
|
|
|
<td class="org-right">0.000104</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000147</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.091983</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.760170</td>
|
|
|
|
|
<td class="org-right">0.000093</td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.000131</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">0.000000</td>
|
|
|
|
|
<td class="org-right">0.082432</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.587681</td>
|
|
|
|
|
<td class="org-right">0.000968</td>
|
|
|
|
|
<td class="org-right">0.086088</td>
|
|
|
|
|
<td class="org-right">0.000969</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">4.196953</td>
|
|
|
|
|
<td class="org-right">0.608289</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.494217</td>
|
|
|
|
|
<td class="org-right">0.000740</td>
|
|
|
|
|
<td class="org-right">0.658358</td>
|
|
|
|
|
<td class="org-right">0.000748</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">10.013558</td>
|
|
|
|
|
<td class="org-right">0.469329</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.746026</td>
|
|
|
|
|
<td class="org-right">0.000731</td>
|
|
|
|
|
<td class="org-right">0.910159</td>
|
|
|
|
|
<td class="org-right">0.000739</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">7.002674</td>
|
|
|
|
|
<td class="org-right">0.463846</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.985624</td>
|
|
|
|
|
<td class="org-right">0.001553</td>
|
|
|
|
|
<td class="org-right">1.149751</td>
|
|
|
|
|
<td class="org-right">0.001557</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">8.064219</td>
|
|
|
|
|
<td class="org-right">0.977011</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.707438</td>
|
|
|
|
|
<td class="org-right">0.000168</td>
|
|
|
|
|
<td class="org-right">0.289504</td>
|
|
|
|
|
<td class="org-right">0.000177</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">0.379233</td>
|
|
|
|
|
<td class="org-right">0.110949</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.727000</td>
|
|
|
|
|
<td class="org-right">0.000195</td>
|
|
|
|
|
<td class="org-right">0.309066</td>
|
|
|
|
|
<td class="org-right">0.000202</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">3.116501</td>
|
|
|
|
|
<td class="org-right">0.127051</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.414502</td>
|
|
|
|
|
<td class="org-right">0.000267</td>
|
|
|
|
|
<td class="org-right">0.496566</td>
|
|
|
|
|
<td class="org-right">0.000273</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">3.618093</td>
|
|
|
|
|
<td class="org-right">0.171155</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.497204</td>
|
|
|
|
|
<td class="org-right">0.000814</td>
|
|
|
|
|
<td class="org-right">0.634555</td>
|
|
|
|
|
<td class="org-right">0.000821</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">2.230530</td>
|
|
|
|
|
<td class="org-right">0.515259</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.094889</td>
|
|
|
|
|
<td class="org-right">0.000260</td>
|
|
|
|
|
<td class="org-right">0.676949</td>
|
|
|
|
|
<td class="org-right">0.000266</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">4.172378</td>
|
|
|
|
|
<td class="org-right">0.166671</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.051869</td>
|
|
|
|
|
<td class="org-right">0.000149</td>
|
|
|
|
|
<td class="org-right">0.133939</td>
|
|
|
|
|
<td class="org-right">0.000158</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">0.024473</td>
|
|
|
|
|
<td class="org-right">0.099450</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.983444</td>
|
|
|
|
|
<td class="org-right">0.000262</td>
|
|
|
|
|
<td class="org-right">0.094019</td>
|
|
|
|
|
<td class="org-right">0.000322</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">0.011860</td>
|
|
|
|
|
<td class="org-right">0.202027</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.230571</td>
|
|
|
|
|
<td class="org-right">0.001266</td>
|
|
|
|
|
<td class="org-right">0.096087</td>
|
|
|
|
|
<td class="org-right">0.001275</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-2.518353</td>
|
|
|
|
|
<td class="org-right">0.800330</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.938412</td>
|
|
|
|
|
<td class="org-right">0.001326</td>
|
|
|
|
|
<td class="org-right">0.100861</td>
|
|
|
|
|
<td class="org-right">0.001333</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-2.409223</td>
|
|
|
|
|
<td class="org-right">0.836426</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.493316</td>
|
|
|
|
|
<td class="org-right">0.000323</td>
|
|
|
|
|
<td class="org-right">0.286242</td>
|
|
|
|
|
<td class="org-right">0.000342</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-1.605145</td>
|
|
|
|
|
<td class="org-right">0.214493</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.727277</td>
|
|
|
|
|
<td class="org-right">0.000591</td>
|
|
|
|
|
<td class="org-right">0.416512</td>
|
|
|
|
|
<td class="org-right">0.000602</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">1.764715</td>
|
|
|
|
|
<td class="org-right">0.377752</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.834494</td>
|
|
|
|
|
<td class="org-right">0.001061</td>
|
|
|
|
|
<td class="org-right">0.630891</td>
|
|
|
|
|
<td class="org-right">0.001081</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">5.955412</td>
|
|
|
|
|
<td class="org-right">0.678100</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.801754</td>
|
|
|
|
|
<td class="org-right">0.000473</td>
|
|
|
|
|
<td class="org-right">0.271980</td>
|
|
|
|
|
<td class="org-right">0.000487</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-1.267778</td>
|
|
|
|
|
<td class="org-right">0.305696</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.427172</td>
|
|
|
|
|
<td class="org-right">0.001422</td>
|
|
|
|
|
<td class="org-right">0.047629</td>
|
|
|
|
|
<td class="org-right">0.001443</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-9.143526</td>
|
|
|
|
|
<td class="org-right">0.905584</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.912668</td>
|
|
|
|
|
<td class="org-right">0.000971</td>
|
|
|
|
|
<td class="org-right">0.601896</td>
|
|
|
|
|
<td class="org-right">0.000978</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">3.260448</td>
|
|
|
|
|
<td class="org-right">0.613736</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.256742</td>
|
|
|
|
|
<td class="org-right">0.000138</td>
|
|
|
|
|
<td class="org-right">0.363897</td>
|
|
|
|
|
<td class="org-right">0.000170</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-5.021915</td>
|
|
|
|
|
<td class="org-right">0.106972</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.198202</td>
|
|
|
|
|
<td class="org-right">0.001182</td>
|
|
|
|
|
<td class="org-right">0.412518</td>
|
|
|
|
|
<td class="org-right">0.001199</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-10.593674</td>
|
|
|
|
|
<td class="org-right">0.752184</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.401024</td>
|
|
|
|
|
<td class="org-right">0.000473</td>
|
|
|
|
|
<td class="org-right">0.289170</td>
|
|
|
|
|
<td class="org-right">0.000485</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-1.775791</td>
|
|
|
|
|
<td class="org-right">0.304069</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.134729</td>
|
|
|
|
|
<td class="org-right">0.001455</td>
|
|
|
|
|
<td class="org-right">0.823950</td>
|
|
|
|
|
<td class="org-right">0.001459</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">3.294480</td>
|
|
|
|
|
<td class="org-right">0.915545</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.292972</td>
|
|
|
|
|
<td class="org-right">0.003027</td>
|
|
|
|
|
<td class="org-right">0.763185</td>
|
|
|
|
|
<td class="org-right">0.003029</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">3.881053</td>
|
|
|
|
|
<td class="org-right">1.900931</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.614199</td>
|
|
|
|
|
<td class="org-right">0.000231</td>
|
|
|
|
|
<td class="org-right">0.169483</td>
|
|
|
|
|
<td class="org-right">0.000249</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-0.951770</td>
|
|
|
|
|
<td class="org-right">0.156484</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.209478</td>
|
|
|
|
|
<td class="org-right">0.000514</td>
|
|
|
|
|
<td class="org-right">0.502401</td>
|
|
|
|
|
<td class="org-right">0.000525</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">3.451700</td>
|
|
|
|
|
<td class="org-right">0.329653</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.258099</td>
|
|
|
|
|
<td class="org-right">0.001179</td>
|
|
|
|
|
<td class="org-right">0.447330</td>
|
|
|
|
|
<td class="org-right">0.001185</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">1.650410</td>
|
|
|
|
|
<td class="org-right">0.743419</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.908326</td>
|
|
|
|
|
<td class="org-right">0.000208</td>
|
|
|
|
|
<td class="org-right">0.218551</td>
|
|
|
|
|
<td class="org-right">0.000242</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-4.737052</td>
|
|
|
|
|
<td class="org-right">0.151753</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.595232</td>
|
|
|
|
|
<td class="org-right">0.000915</td>
|
|
|
|
|
<td class="org-right">0.257677</td>
|
|
|
|
|
<td class="org-right">0.000925</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-4.406973</td>
|
|
|
|
|
<td class="org-right">0.580448</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.430590</td>
|
|
|
|
|
<td class="org-right">0.000038</td>
|
|
|
|
|
<td class="org-right">0.037938</td>
|
|
|
|
|
<td class="org-right">0.000038</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.603381</td>
|
|
|
|
|
<td class="org-right">0.023999</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.609057</td>
|
|
|
|
|
<td class="org-right">0.000282</td>
|
|
|
|
|
<td class="org-right">0.222960</td>
|
|
|
|
|
<td class="org-right">0.000308</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">0.602284</td>
|
|
|
|
|
<td class="org-right">0.193372</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.788100</td>
|
|
|
|
|
<td class="org-right">0.000043</td>
|
|
|
|
|
<td class="org-right">0.091771</td>
|
|
|
|
|
<td class="org-right">0.000043</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.413476</td>
|
|
|
|
|
<td class="org-right">0.027256</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.936311</td>
|
|
|
|
|
<td class="org-right">0.000241</td>
|
|
|
|
|
<td class="org-right">0.358017</td>
|
|
|
|
|
<td class="org-right">0.000309</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-4.130596</td>
|
|
|
|
|
<td class="org-right">0.193700</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.258558</td>
|
|
|
|
|
<td class="org-right">0.003514</td>
|
|
|
|
|
<td class="org-right">0.680251</td>
|
|
|
|
|
<td class="org-right">0.003519</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-12.141860</td>
|
|
|
|
|
<td class="org-right">2.208304</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.390920</td>
|
|
|
|
|
<td class="org-right">0.000014</td>
|
|
|
|
|
<td class="org-right">0.026633</td>
|
|
|
|
|
<td class="org-right">0.000015</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-0.104782</td>
|
|
|
|
|
<td class="org-right">0.009254</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.285027</td>
|
|
|
|
|
<td class="org-right">0.000353</td>
|
|
|
|
|
<td class="org-right">0.158171</td>
|
|
|
|
|
<td class="org-right">0.000365</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">0.483649</td>
|
|
|
|
|
<td class="org-right">0.229282</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.419077</td>
|
|
|
|
|
<td class="org-right">0.000161</td>
|
|
|
|
|
<td class="org-right">0.129926</td>
|
|
|
|
|
<td class="org-right">0.000187</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-2.242480</td>
|
|
|
|
|
<td class="org-right">0.117556</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.075986</td>
|
|
|
|
|
<td class="org-right">0.000352</td>
|
|
|
|
|
<td class="org-right">0.286832</td>
|
|
|
|
|
<td class="org-right">0.000365</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-2.238731</td>
|
|
|
|
|
<td class="org-right">0.229197</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.759396</td>
|
|
|
|
|
<td class="org-right">0.000193</td>
|
|
|
|
|
<td class="org-right">0.470239</td>
|
|
|
|
|
<td class="org-right">0.000216</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-3.301221</td>
|
|
|
|
|
<td class="org-right">0.135443</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.917099</td>
|
|
|
|
|
<td class="org-right">0.000589</td>
|
|
|
|
|
<td class="org-right">0.235113</td>
|
|
|
|
|
<td class="org-right">0.000605</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-5.890165</td>
|
|
|
|
|
<td class="org-right">0.379432</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.972286</td>
|
|
|
|
|
<td class="org-right">0.000872</td>
|
|
|
|
|
<td class="org-right">0.186609</td>
|
|
|
|
|
<td class="org-right">0.000894</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-3.634100</td>
|
|
|
|
|
<td class="org-right">0.561121</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.559185</td>
|
|
|
|
|
<td class="org-right">0.000093</td>
|
|
|
|
|
<td class="org-right">0.166343</td>
|
|
|
|
|
<td class="org-right">0.000137</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-2.420451</td>
|
|
|
|
|
<td class="org-right">0.085823</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.106552</td>
|
|
|
|
|
<td class="org-right">0.000585</td>
|
|
|
|
|
<td class="org-right">0.176816</td>
|
|
|
|
|
<td class="org-right">0.000625</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-5.762973</td>
|
|
|
|
|
<td class="org-right">0.392082</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.707343</td>
|
|
|
|
|
<td class="org-right">0.000267</td>
|
|
|
|
|
<td class="org-right">0.242468</td>
|
|
|
|
|
<td class="org-right">0.000288</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-0.961238</td>
|
|
|
|
|
<td class="org-right">0.180987</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.346722</td>
|
|
|
|
|
<td class="org-right">0.000297</td>
|
|
|
|
|
<td class="org-right">0.381844</td>
|
|
|
|
|
<td class="org-right">0.000317</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-4.490361</td>
|
|
|
|
|
<td class="org-right">0.199092</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.383884</td>
|
|
|
|
|
<td class="org-right">0.000874</td>
|
|
|
|
|
<td class="org-right">0.160189</td>
|
|
|
|
|
<td class="org-right">0.000899</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-2.391634</td>
|
|
|
|
|
<td class="org-right">0.563876</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.636762</td>
|
|
|
|
|
<td class="org-right">0.000526</td>
|
|
|
|
|
<td class="org-right">0.116423</td>
|
|
|
|
|
<td class="org-right">0.000558</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-2.872118</td>
|
|
|
|
|
<td class="org-right">0.350000</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.374302</td>
|
|
|
|
|
<td class="org-right">0.001091</td>
|
|
|
|
|
<td class="org-right">0.853943</td>
|
|
|
|
|
<td class="org-right">0.001107</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">3.101642</td>
|
|
|
|
|
<td class="org-right">0.694596</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-5.004371</td>
|
|
|
|
|
<td class="org-right">0.000299</td>
|
|
|
|
|
<td class="org-right">0.244195</td>
|
|
|
|
|
<td class="org-right">0.000313</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">0.750010</td>
|
|
|
|
|
<td class="org-right">0.196653</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.973388</td>
|
|
|
|
|
<td class="org-right">0.000238</td>
|
|
|
|
|
<td class="org-right">0.213212</td>
|
|
|
|
|
<td class="org-right">0.000256</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">2.015474</td>
|
|
|
|
|
<td class="org-right">0.160451</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.625027</td>
|
|
|
|
|
<td class="org-right">0.000373</td>
|
|
|
|
|
<td class="org-right">0.364848</td>
|
|
|
|
|
<td class="org-right">0.000385</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">1.159498</td>
|
|
|
|
|
<td class="org-right">0.241336</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.279817</td>
|
|
|
|
|
<td class="org-right">0.000685</td>
|
|
|
|
|
<td class="org-right">0.519634</td>
|
|
|
|
|
<td class="org-right">0.000691</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">2.908075</td>
|
|
|
|
|
<td class="org-right">0.433856</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.958859</td>
|
|
|
|
|
<td class="org-right">0.000768</td>
|
|
|
|
|
<td class="org-right">0.305851</td>
|
|
|
|
|
<td class="org-right">0.000780</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-0.532719</td>
|
|
|
|
|
<td class="org-right">0.489741</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.296103</td>
|
|
|
|
|
<td class="org-right">0.005871</td>
|
|
|
|
|
<td class="org-right">0.398578</td>
|
|
|
|
|
<td class="org-right">0.005875</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-9.928614</td>
|
|
|
|
|
<td class="org-right">3.686681</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.204030</td>
|
|
|
|
|
<td class="org-right">0.000807</td>
|
|
|
|
|
<td class="org-right">0.199344</td>
|
|
|
|
|
<td class="org-right">0.000820</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-0.851098</td>
|
|
|
|
|
<td class="org-right">0.514585</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">2.87</td>
|
|
|
|
|
<td class="org-right">0.71</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="orgc4aa21f"></a>MAD = 2.87 +/- 0.71<br /></li>
|
|
|
|
|
<li><a id="org356da6c"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-5-2-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-tz-0.5-jast.png" alt="data-g2-qmc-tz-0.5-jast.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-orgb135dde" class="outline-4">
|
|
|
|
|
<h4 id="orgb135dde"><span class="section-number-4">3.2.6</span> <span class="done DONE">DONE</span> \(\mu=1/2\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-2-6">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orgba91249"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org5c8e768"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-6-1-1">
|
|
|
|
|
<table id="orgb6a7c97" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.998262</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.426287</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.945871</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.216187</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.502296</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196739</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.802906</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182371</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.914975</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.465047</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.111838</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.759602</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.491868</td>
|
|
|
|
|
<td class="org-right">0.634701</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">-4.831432</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.744979</td>
|
|
|
|
|
<td class="org-right">0.883220</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">-9.902176</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.984867</td>
|
|
|
|
|
<td class="org-right">1.118515</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">-11.536821</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.704228</td>
|
|
|
|
|
<td class="org-right">0.273349</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-9.758615</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.732656</td>
|
|
|
|
|
<td class="org-right">0.301776</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">-1.458423</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.415705</td>
|
|
|
|
|
<td class="org-right">0.482530</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">-5.189750</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.496886</td>
|
|
|
|
|
<td class="org-right">0.617839</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-8.258935</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.091636</td>
|
|
|
|
|
<td class="org-right">0.656164</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">-8.870454</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.054906</td>
|
|
|
|
|
<td class="org-right">0.126323</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-4.754955</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.984427</td>
|
|
|
|
|
<td class="org-right">0.092684</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-0.825724</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.259993</td>
|
|
|
|
|
<td class="org-right">0.097935</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-1.358376</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.961899</td>
|
|
|
|
|
<td class="org-right">0.101053</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-2.288617</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.500623</td>
|
|
|
|
|
<td class="org-right">0.271430</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-10.899857</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.746748</td>
|
|
|
|
|
<td class="org-right">0.405486</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-5.154533</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.874991</td>
|
|
|
|
|
<td class="org-right">0.618753</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">-1.660920</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.799741</td>
|
|
|
|
|
<td class="org-right">0.261616</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-7.771368</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.486273</td>
|
|
|
|
|
<td class="org-right">0.053899</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-5.208688</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.931847</td>
|
|
|
|
|
<td class="org-right">0.585993</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-6.719052</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.271322</td>
|
|
|
|
|
<td class="org-right">0.351755</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-12.641249</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.239150</td>
|
|
|
|
|
<td class="org-right">0.404607</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-15.557645</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.395645</td>
|
|
|
|
|
<td class="org-right">0.279215</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-8.022687</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.150723</td>
|
|
|
|
|
<td class="org-right">0.800276</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-11.561197</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.285085</td>
|
|
|
|
|
<td class="org-right">0.737775</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-12.063768</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.611645</td>
|
|
|
|
|
<td class="org-right">0.163478</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-4.720164</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.216291</td>
|
|
|
|
|
<td class="org-right">0.484802</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">-7.591671</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.281172</td>
|
|
|
|
|
<td class="org-right">0.437613</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-4.447041</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.930165</td>
|
|
|
|
|
<td class="org-right">0.211682</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-9.047528</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.616075</td>
|
|
|
|
|
<td class="org-right">0.252932</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-7.384381</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.429005</td>
|
|
|
|
|
<td class="org-right">0.035528</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-2.116218</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.633580</td>
|
|
|
|
|
<td class="org-right">0.220654</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-0.844350</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.785530</td>
|
|
|
|
|
<td class="org-right">0.086495</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-3.724376</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.952279</td>
|
|
|
|
|
<td class="org-right">0.346468</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-11.377891</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.281405</td>
|
|
|
|
|
<td class="org-right">0.666410</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-20.827273</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.389555</td>
|
|
|
|
|
<td class="org-right">0.024814</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-1.246371</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.283496</td>
|
|
|
|
|
<td class="org-right">0.155254</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">-1.346838</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.431265</td>
|
|
|
|
|
<td class="org-right">0.126064</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-4.666383</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.085105</td>
|
|
|
|
|
<td class="org-right">0.277607</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-8.027840</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.764141</td>
|
|
|
|
|
<td class="org-right">0.454347</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-13.273966</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.953965</td>
|
|
|
|
|
<td class="org-right">0.236084</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-5.280981</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-32.020282</td>
|
|
|
|
|
<td class="org-right">0.190331</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-1.298124</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.579077</td>
|
|
|
|
|
<td class="org-right">0.161805</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-5.267788</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.097941</td>
|
|
|
|
|
<td class="org-right">0.167847</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-11.390941</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.702488</td>
|
|
|
|
|
<td class="org-right">0.232850</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-6.997041</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.338959</td>
|
|
|
|
|
<td class="org-right">0.367024</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-13.790226</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.386929</td>
|
|
|
|
|
<td class="org-right">0.163252</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-0.469184</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.631560</td>
|
|
|
|
|
<td class="org-right">0.112356</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-5.423939</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.359756</td>
|
|
|
|
|
<td class="org-right">0.826776</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-13.946087</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.996287</td>
|
|
|
|
|
<td class="org-right">0.232093</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-6.844398</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.971317</td>
|
|
|
|
|
<td class="org-right">0.207123</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-1.805359</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.618778</td>
|
|
|
|
|
<td class="org-right">0.352288</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-6.722127</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.269140</td>
|
|
|
|
|
<td class="org-right">0.500354</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-9.190360</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.970646</td>
|
|
|
|
|
<td class="org-right">0.296069</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-6.671243</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.344413</td>
|
|
|
|
|
<td class="org-right">0.402624</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-7.389652</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.225340</td>
|
|
|
|
|
<td class="org-right">0.198527</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-1.363889</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">MAD</td>
|
|
|
|
|
<td class="org-right">6.866460592592592</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="org48d22e1"></a>MAD = 6.87<br /></li>
|
|
|
|
|
<li><a id="orgd60412b"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-6-1-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-tz-0.5.png" alt="data-g2-tz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orge2919e2"></a>QMC without Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orga78e6df"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-6-2-1">
|
|
|
|
|
<table id="org1523ec0" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Reference</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-1.007273</td>
|
|
|
|
|
<td class="org-right">0.000009</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.422968</td>
|
|
|
|
|
<td class="org-right">0.000059</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.953296</td>
|
|
|
|
|
<td class="org-right">0.000209</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.191160</td>
|
|
|
|
|
<td class="org-right">0.000154</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.500003</td>
|
|
|
|
|
<td class="org-right">0.000003</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196326</td>
|
|
|
|
|
<td class="org-right">0.000001</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.791066</td>
|
|
|
|
|
<td class="org-right">0.000107</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182144</td>
|
|
|
|
|
<td class="org-right">0.000002</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.894932</td>
|
|
|
|
|
<td class="org-right">0.000153</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.470170</td>
|
|
|
|
|
<td class="org-right">0.000104</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.118934</td>
|
|
|
|
|
<td class="org-right">0.000134</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.763979</td>
|
|
|
|
|
<td class="org-right">0.000054</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.494688</td>
|
|
|
|
|
<td class="org-right">0.001235</td>
|
|
|
|
|
<td class="org-right">0.648746</td>
|
|
|
|
|
<td class="org-right">0.001241</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">3.982276</td>
|
|
|
|
|
<td class="org-right">0.778450</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.747089</td>
|
|
|
|
|
<td class="org-right">0.000912</td>
|
|
|
|
|
<td class="org-right">0.901140</td>
|
|
|
|
|
<td class="org-right">0.000920</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">1.343007</td>
|
|
|
|
|
<td class="org-right">0.577336</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.985170</td>
|
|
|
|
|
<td class="org-right">0.001895</td>
|
|
|
|
|
<td class="org-right">1.139215</td>
|
|
|
|
|
<td class="org-right">0.001899</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">1.452418</td>
|
|
|
|
|
<td class="org-right">1.191346</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.712542</td>
|
|
|
|
|
<td class="org-right">0.000231</td>
|
|
|
|
|
<td class="org-right">0.289567</td>
|
|
|
|
|
<td class="org-right">0.000239</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">0.418832</td>
|
|
|
|
|
<td class="org-right">0.149699</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.728932</td>
|
|
|
|
|
<td class="org-right">0.000180</td>
|
|
|
|
|
<td class="org-right">0.305958</td>
|
|
|
|
|
<td class="org-right">0.000190</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">1.165904</td>
|
|
|
|
|
<td class="org-right">0.118975</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.415797</td>
|
|
|
|
|
<td class="org-right">0.000290</td>
|
|
|
|
|
<td class="org-right">0.492820</td>
|
|
|
|
|
<td class="org-right">0.000296</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">1.267433</td>
|
|
|
|
|
<td class="org-right">0.185621</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.505354</td>
|
|
|
|
|
<td class="org-right">0.001446</td>
|
|
|
|
|
<td class="org-right">0.629080</td>
|
|
|
|
|
<td class="org-right">0.001463</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-1.204557</td>
|
|
|
|
|
<td class="org-right">0.917741</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.096248</td>
|
|
|
|
|
<td class="org-right">0.000660</td>
|
|
|
|
|
<td class="org-right">0.673268</td>
|
|
|
|
|
<td class="org-right">0.000663</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">1.862189</td>
|
|
|
|
|
<td class="org-right">0.416055</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.056925</td>
|
|
|
|
|
<td class="org-right">0.000143</td>
|
|
|
|
|
<td class="org-right">0.133954</td>
|
|
|
|
|
<td class="org-right">0.000155</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">0.033677</td>
|
|
|
|
|
<td class="org-right">0.097047</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.999495</td>
|
|
|
|
|
<td class="org-right">0.000811</td>
|
|
|
|
|
<td class="org-right">0.092903</td>
|
|
|
|
|
<td class="org-right">0.000912</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-0.688477</td>
|
|
|
|
|
<td class="org-right">0.572592</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.240347</td>
|
|
|
|
|
<td class="org-right">0.001286</td>
|
|
|
|
|
<td class="org-right">0.095891</td>
|
|
|
|
|
<td class="org-right">0.001312</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-2.641149</td>
|
|
|
|
|
<td class="org-right">0.823116</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.948563</td>
|
|
|
|
|
<td class="org-right">0.000697</td>
|
|
|
|
|
<td class="org-right">0.100335</td>
|
|
|
|
|
<td class="org-right">0.000744</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-2.739001</td>
|
|
|
|
|
<td class="org-right">0.466689</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.503306</td>
|
|
|
|
|
<td class="org-right">0.000713</td>
|
|
|
|
|
<td class="org-right">0.289272</td>
|
|
|
|
|
<td class="org-right">0.000724</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">0.296287</td>
|
|
|
|
|
<td class="org-right">0.454036</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.733058</td>
|
|
|
|
|
<td class="org-right">0.000647</td>
|
|
|
|
|
<td class="org-right">0.415158</td>
|
|
|
|
|
<td class="org-right">0.000667</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">0.915093</td>
|
|
|
|
|
<td class="org-right">0.418591</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.835639</td>
|
|
|
|
|
<td class="org-right">0.001461</td>
|
|
|
|
|
<td class="org-right">0.622807</td>
|
|
|
|
|
<td class="org-right">0.001494</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">0.882948</td>
|
|
|
|
|
<td class="org-right">0.937235</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.813849</td>
|
|
|
|
|
<td class="org-right">0.001321</td>
|
|
|
|
|
<td class="org-right">0.271948</td>
|
|
|
|
|
<td class="org-right">0.001329</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-1.287607</td>
|
|
|
|
|
<td class="org-right">0.833910</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.436023</td>
|
|
|
|
|
<td class="org-right">0.001138</td>
|
|
|
|
|
<td class="org-right">0.053704</td>
|
|
|
|
|
<td class="org-right">0.001179</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-5.331380</td>
|
|
|
|
|
<td class="org-right">0.740021</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.915040</td>
|
|
|
|
|
<td class="org-right">0.001390</td>
|
|
|
|
|
<td class="org-right">0.597134</td>
|
|
|
|
|
<td class="org-right">0.001400</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">0.272229</td>
|
|
|
|
|
<td class="org-right">0.878441</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.257413</td>
|
|
|
|
|
<td class="org-right">0.000339</td>
|
|
|
|
|
<td class="org-right">0.362474</td>
|
|
|
|
|
<td class="org-right">0.000372</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-5.914913</td>
|
|
|
|
|
<td class="org-right">0.233416</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.203269</td>
|
|
|
|
|
<td class="org-right">0.001407</td>
|
|
|
|
|
<td class="org-right">0.413398</td>
|
|
|
|
|
<td class="org-right">0.001439</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-10.041147</td>
|
|
|
|
|
<td class="org-right">0.903240</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.408073</td>
|
|
|
|
|
<td class="org-right">0.000327</td>
|
|
|
|
|
<td class="org-right">0.289133</td>
|
|
|
|
|
<td class="org-right">0.000354</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-1.799156</td>
|
|
|
|
|
<td class="org-right">0.221884</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.131302</td>
|
|
|
|
|
<td class="org-right">0.001079</td>
|
|
|
|
|
<td class="org-right">0.813389</td>
|
|
|
|
|
<td class="org-right">0.001091</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-3.332420</td>
|
|
|
|
|
<td class="org-right">0.684594</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.295769</td>
|
|
|
|
|
<td class="org-right">0.002132</td>
|
|
|
|
|
<td class="org-right">0.753855</td>
|
|
|
|
|
<td class="org-right">0.002137</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-1.973515</td>
|
|
|
|
|
<td class="org-right">1.340994</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.623938</td>
|
|
|
|
|
<td class="org-right">0.000347</td>
|
|
|
|
|
<td class="org-right">0.170638</td>
|
|
|
|
|
<td class="org-right">0.000405</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-0.226874</td>
|
|
|
|
|
<td class="org-right">0.254259</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.215590</td>
|
|
|
|
|
<td class="org-right">0.000516</td>
|
|
|
|
|
<td class="org-right">0.501553</td>
|
|
|
|
|
<td class="org-right">0.000530</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">2.919772</td>
|
|
|
|
|
<td class="org-right">0.332894</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.262855</td>
|
|
|
|
|
<td class="org-right">0.000653</td>
|
|
|
|
|
<td class="org-right">0.444952</td>
|
|
|
|
|
<td class="org-right">0.000673</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">0.157981</td>
|
|
|
|
|
<td class="org-right">0.422590</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.909404</td>
|
|
|
|
|
<td class="org-right">0.000297</td>
|
|
|
|
|
<td class="org-right">0.218241</td>
|
|
|
|
|
<td class="org-right">0.000335</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-4.931461</td>
|
|
|
|
|
<td class="org-right">0.209988</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.605993</td>
|
|
|
|
|
<td class="org-right">0.002131</td>
|
|
|
|
|
<td class="org-right">0.257761</td>
|
|
|
|
|
<td class="org-right">0.002147</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-4.354028</td>
|
|
|
|
|
<td class="org-right">1.346990</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.431440</td>
|
|
|
|
|
<td class="org-right">0.000008</td>
|
|
|
|
|
<td class="org-right">0.038788</td>
|
|
|
|
|
<td class="org-right">0.000008</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.070155</td>
|
|
|
|
|
<td class="org-right">0.005267</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.610538</td>
|
|
|
|
|
<td class="org-right">0.000294</td>
|
|
|
|
|
<td class="org-right">0.223053</td>
|
|
|
|
|
<td class="org-right">0.000332</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">0.660455</td>
|
|
|
|
|
<td class="org-right">0.208127</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.788315</td>
|
|
|
|
|
<td class="org-right">0.000019</td>
|
|
|
|
|
<td class="org-right">0.091986</td>
|
|
|
|
|
<td class="org-right">0.000020</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.278642</td>
|
|
|
|
|
<td class="org-right">0.012388</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.943693</td>
|
|
|
|
|
<td class="org-right">0.000729</td>
|
|
|
|
|
<td class="org-right">0.361561</td>
|
|
|
|
|
<td class="org-right">0.000760</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-1.907298</td>
|
|
|
|
|
<td class="org-right">0.477133</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.265700</td>
|
|
|
|
|
<td class="org-right">0.000962</td>
|
|
|
|
|
<td class="org-right">0.683554</td>
|
|
|
|
|
<td class="org-right">0.000986</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-10.068869</td>
|
|
|
|
|
<td class="org-right">0.618588</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.391055</td>
|
|
|
|
|
<td class="org-right">0.000005</td>
|
|
|
|
|
<td class="org-right">0.026768</td>
|
|
|
|
|
<td class="org-right">0.000006</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-0.020205</td>
|
|
|
|
|
<td class="org-right">0.003912</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.293398</td>
|
|
|
|
|
<td class="org-right">0.000342</td>
|
|
|
|
|
<td class="org-right">0.157958</td>
|
|
|
|
|
<td class="org-right">0.000401</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">0.349899</td>
|
|
|
|
|
<td class="org-right">0.251619</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.420721</td>
|
|
|
|
|
<td class="org-right">0.000217</td>
|
|
|
|
|
<td class="org-right">0.129651</td>
|
|
|
|
|
<td class="org-right">0.000242</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-2.415160</td>
|
|
|
|
|
<td class="org-right">0.152002</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.077790</td>
|
|
|
|
|
<td class="org-right">0.000288</td>
|
|
|
|
|
<td class="org-right">0.286717</td>
|
|
|
|
|
<td class="org-right">0.000307</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-2.310806</td>
|
|
|
|
|
<td class="org-right">0.192766</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.760358</td>
|
|
|
|
|
<td class="org-right">0.000449</td>
|
|
|
|
|
<td class="org-right">0.469282</td>
|
|
|
|
|
<td class="org-right">0.000462</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-3.901685</td>
|
|
|
|
|
<td class="org-right">0.289631</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.923592</td>
|
|
|
|
|
<td class="org-right">0.000854</td>
|
|
|
|
|
<td class="org-right">0.237593</td>
|
|
|
|
|
<td class="org-right">0.000874</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-4.333962</td>
|
|
|
|
|
<td class="org-right">0.548545</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.976905</td>
|
|
|
|
|
<td class="org-right">0.001067</td>
|
|
|
|
|
<td class="org-right">0.187040</td>
|
|
|
|
|
<td class="org-right">0.001110</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-3.363144</td>
|
|
|
|
|
<td class="org-right">0.696373</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.560082</td>
|
|
|
|
|
<td class="org-right">0.000235</td>
|
|
|
|
|
<td class="org-right">0.165146</td>
|
|
|
|
|
<td class="org-right">0.000280</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-3.171243</td>
|
|
|
|
|
<td class="org-right">0.175821</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.116811</td>
|
|
|
|
|
<td class="org-right">0.000986</td>
|
|
|
|
|
<td class="org-right">0.176472</td>
|
|
|
|
|
<td class="org-right">0.001008</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-5.978864</td>
|
|
|
|
|
<td class="org-right">0.632247</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.712944</td>
|
|
|
|
|
<td class="org-right">0.000335</td>
|
|
|
|
|
<td class="org-right">0.242768</td>
|
|
|
|
|
<td class="org-right">0.000351</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-0.772977</td>
|
|
|
|
|
<td class="org-right">0.220325</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.352406</td>
|
|
|
|
|
<td class="org-right">0.000430</td>
|
|
|
|
|
<td class="org-right">0.382227</td>
|
|
|
|
|
<td class="org-right">0.000442</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-4.250335</td>
|
|
|
|
|
<td class="org-right">0.277514</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.401970</td>
|
|
|
|
|
<td class="org-right">0.001287</td>
|
|
|
|
|
<td class="org-right">0.164103</td>
|
|
|
|
|
<td class="org-right">0.001314</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">0.064341</td>
|
|
|
|
|
<td class="org-right">0.824779</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.643183</td>
|
|
|
|
|
<td class="org-right">0.000914</td>
|
|
|
|
|
<td class="org-right">0.115225</td>
|
|
|
|
|
<td class="org-right">0.000920</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-3.623714</td>
|
|
|
|
|
<td class="org-right">0.577273</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.372307</td>
|
|
|
|
|
<td class="org-right">0.001113</td>
|
|
|
|
|
<td class="org-right">0.844329</td>
|
|
|
|
|
<td class="org-right">0.001118</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">-2.930841</td>
|
|
|
|
|
<td class="org-right">0.701582</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-5.008728</td>
|
|
|
|
|
<td class="org-right">0.000218</td>
|
|
|
|
|
<td class="org-right">0.244743</td>
|
|
|
|
|
<td class="org-right">0.000224</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">1.093599</td>
|
|
|
|
|
<td class="org-right">0.140808</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.976426</td>
|
|
|
|
|
<td class="org-right">0.000188</td>
|
|
|
|
|
<td class="org-right">0.212441</td>
|
|
|
|
|
<td class="org-right">0.000196</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">1.531464</td>
|
|
|
|
|
<td class="org-right">0.122724</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.628312</td>
|
|
|
|
|
<td class="org-right">0.000438</td>
|
|
|
|
|
<td class="org-right">0.364323</td>
|
|
|
|
|
<td class="org-right">0.000441</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">0.829994</td>
|
|
|
|
|
<td class="org-right">0.276744</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.282931</td>
|
|
|
|
|
<td class="org-right">0.000659</td>
|
|
|
|
|
<td class="org-right">0.518938</td>
|
|
|
|
|
<td class="org-right">0.000661</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">2.471428</td>
|
|
|
|
|
<td class="org-right">0.414901</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.963617</td>
|
|
|
|
|
<td class="org-right">0.001184</td>
|
|
|
|
|
<td class="org-right">0.304706</td>
|
|
|
|
|
<td class="org-right">0.001195</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-1.251553</td>
|
|
|
|
|
<td class="org-right">0.749863</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.321035</td>
|
|
|
|
|
<td class="org-right">0.001403</td>
|
|
|
|
|
<td class="org-right">0.412237</td>
|
|
|
|
|
<td class="org-right">0.001442</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-1.357073</td>
|
|
|
|
|
<td class="org-right">0.905064</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.211899</td>
|
|
|
|
|
<td class="org-right">0.000713</td>
|
|
|
|
|
<td class="org-right">0.198033</td>
|
|
|
|
|
<td class="org-right">0.000742</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-1.673620</td>
|
|
|
|
|
<td class="org-right">0.465348</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">2.30</td>
|
|
|
|
|
<td class="org-right">0.60</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="orgc703b4a"></a>MAD = 2.30 +/- 0.60<br /></li>
|
|
|
|
|
<li><a id="orgbdde438"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-6-2-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-tz-0.5.png" alt="data-g2-qmc-tz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orgb193d3c"></a>QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orgb1a3471"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-6-3-1">
|
|
|
|
|
<table id="org2136104" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Total E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Reference</th>
|
|
|
|
|
<th scope="col" class="org-right">Error</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-right"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-1.007279</td>
|
|
|
|
|
<td class="org-right">0.000010</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.423300</td>
|
|
|
|
|
<td class="org-right">0.000028</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.952683</td>
|
|
|
|
|
<td class="org-right">0.000062</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.190436</td>
|
|
|
|
|
<td class="org-right">0.000075</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.499985</td>
|
|
|
|
|
<td class="org-right">0.000011</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196399</td>
|
|
|
|
|
<td class="org-right">0.000005</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.790924</td>
|
|
|
|
|
<td class="org-right">0.000035</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182137</td>
|
|
|
|
|
<td class="org-right">0.000007</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.894747</td>
|
|
|
|
|
<td class="org-right">0.000067</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.470037</td>
|
|
|
|
|
<td class="org-right">0.000035</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.119025</td>
|
|
|
|
|
<td class="org-right">0.000035</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.763903</td>
|
|
|
|
|
<td class="org-right">0.000028</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.496830</td>
|
|
|
|
|
<td class="org-right">0.000139</td>
|
|
|
|
|
<td class="org-right">0.650259</td>
|
|
|
|
|
<td class="org-right">0.000151</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">4.931311</td>
|
|
|
|
|
<td class="org-right">0.094797</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.748335</td>
|
|
|
|
|
<td class="org-right">0.000253</td>
|
|
|
|
|
<td class="org-right">0.901793</td>
|
|
|
|
|
<td class="org-right">0.000263</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">1.752944</td>
|
|
|
|
|
<td class="org-right">0.165097</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">-14.985987</td>
|
|
|
|
|
<td class="org-right">0.000354</td>
|
|
|
|
|
<td class="org-right">1.139475</td>
|
|
|
|
|
<td class="org-right">0.000364</td>
|
|
|
|
|
<td class="org-right">1.136900</td>
|
|
|
|
|
<td class="org-right">1.616022</td>
|
|
|
|
|
<td class="org-right">0.228669</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.712121</td>
|
|
|
|
|
<td class="org-right">0.000156</td>
|
|
|
|
|
<td class="org-right">0.288850</td>
|
|
|
|
|
<td class="org-right">0.000160</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-0.031542</td>
|
|
|
|
|
<td class="org-right">0.100246</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.728900</td>
|
|
|
|
|
<td class="org-right">0.000059</td>
|
|
|
|
|
<td class="org-right">0.305629</td>
|
|
|
|
|
<td class="org-right">0.000069</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">0.959761</td>
|
|
|
|
|
<td class="org-right">0.043049</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.415471</td>
|
|
|
|
|
<td class="org-right">0.000072</td>
|
|
|
|
|
<td class="org-right">0.492215</td>
|
|
|
|
|
<td class="org-right">0.000084</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">0.888074</td>
|
|
|
|
|
<td class="org-right">0.052768</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.505299</td>
|
|
|
|
|
<td class="org-right">0.000372</td>
|
|
|
|
|
<td class="org-right">0.629360</td>
|
|
|
|
|
<td class="org-right">0.000380</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-1.029174</td>
|
|
|
|
|
<td class="org-right">0.238397</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.094962</td>
|
|
|
|
|
<td class="org-right">0.000117</td>
|
|
|
|
|
<td class="org-right">0.671721</td>
|
|
|
|
|
<td class="org-right">0.000128</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">0.891799</td>
|
|
|
|
|
<td class="org-right">0.080400</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.057005</td>
|
|
|
|
|
<td class="org-right">0.000034</td>
|
|
|
|
|
<td class="org-right">0.133720</td>
|
|
|
|
|
<td class="org-right">0.000045</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-0.113147</td>
|
|
|
|
|
<td class="org-right">0.028276</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.998521</td>
|
|
|
|
|
<td class="org-right">0.000254</td>
|
|
|
|
|
<td class="org-right">0.093154</td>
|
|
|
|
|
<td class="org-right">0.000283</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">-0.530997</td>
|
|
|
|
|
<td class="org-right">0.177333</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.237751</td>
|
|
|
|
|
<td class="org-right">0.000529</td>
|
|
|
|
|
<td class="org-right">0.094632</td>
|
|
|
|
|
<td class="org-right">0.000538</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">-3.431508</td>
|
|
|
|
|
<td class="org-right">0.337383</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.946811</td>
|
|
|
|
|
<td class="org-right">0.000668</td>
|
|
|
|
|
<td class="org-right">0.099381</td>
|
|
|
|
|
<td class="org-right">0.000675</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">-3.337889</td>
|
|
|
|
|
<td class="org-right">0.423311</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.501002</td>
|
|
|
|
|
<td class="org-right">0.000128</td>
|
|
|
|
|
<td class="org-right">0.286778</td>
|
|
|
|
|
<td class="org-right">0.000135</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-1.268868</td>
|
|
|
|
|
<td class="org-right">0.085020</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.732238</td>
|
|
|
|
|
<td class="org-right">0.000207</td>
|
|
|
|
|
<td class="org-right">0.414190</td>
|
|
|
|
|
<td class="org-right">0.000220</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">0.307489</td>
|
|
|
|
|
<td class="org-right">0.137747</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.834814</td>
|
|
|
|
|
<td class="org-right">0.000405</td>
|
|
|
|
|
<td class="org-right">0.622019</td>
|
|
|
|
|
<td class="org-right">0.000427</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">0.388267</td>
|
|
|
|
|
<td class="org-right">0.268207</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.813266</td>
|
|
|
|
|
<td class="org-right">0.000148</td>
|
|
|
|
|
<td class="org-right">0.270940</td>
|
|
|
|
|
<td class="org-right">0.000154</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-1.920002</td>
|
|
|
|
|
<td class="org-right">0.096742</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.431519</td>
|
|
|
|
|
<td class="org-right">0.000442</td>
|
|
|
|
|
<td class="org-right">0.050646</td>
|
|
|
|
|
<td class="org-right">0.000466</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-7.250132</td>
|
|
|
|
|
<td class="org-right">0.292662</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.914978</td>
|
|
|
|
|
<td class="org-right">0.000451</td>
|
|
|
|
|
<td class="org-right">0.596960</td>
|
|
|
|
|
<td class="org-right">0.000457</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">0.163005</td>
|
|
|
|
|
<td class="org-right">0.286691</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.256930</td>
|
|
|
|
|
<td class="org-right">0.000133</td>
|
|
|
|
|
<td class="org-right">0.362213</td>
|
|
|
|
|
<td class="org-right">0.000150</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-6.078877</td>
|
|
|
|
|
<td class="org-right">0.094134</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.202255</td>
|
|
|
|
|
<td class="org-right">0.000303</td>
|
|
|
|
|
<td class="org-right">0.412790</td>
|
|
|
|
|
<td class="org-right">0.000332</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-10.422696</td>
|
|
|
|
|
<td class="org-right">0.208441</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.408279</td>
|
|
|
|
|
<td class="org-right">0.000096</td>
|
|
|
|
|
<td class="org-right">0.289284</td>
|
|
|
|
|
<td class="org-right">0.000105</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-1.704594</td>
|
|
|
|
|
<td class="org-right">0.065613</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.131103</td>
|
|
|
|
|
<td class="org-right">0.000308</td>
|
|
|
|
|
<td class="org-right">0.813114</td>
|
|
|
|
|
<td class="org-right">0.000320</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-3.505144</td>
|
|
|
|
|
<td class="org-right">0.200689</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">-18.294959</td>
|
|
|
|
|
<td class="org-right">0.000174</td>
|
|
|
|
|
<td class="org-right">0.752693</td>
|
|
|
|
|
<td class="org-right">0.000185</td>
|
|
|
|
|
<td class="org-right">0.757000</td>
|
|
|
|
|
<td class="org-right">-2.702788</td>
|
|
|
|
|
<td class="org-right">0.116026</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.622819</td>
|
|
|
|
|
<td class="org-right">0.000098</td>
|
|
|
|
|
<td class="org-right">0.170150</td>
|
|
|
|
|
<td class="org-right">0.000117</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-0.533467</td>
|
|
|
|
|
<td class="org-right">0.073175</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.213835</td>
|
|
|
|
|
<td class="org-right">0.000178</td>
|
|
|
|
|
<td class="org-right">0.499625</td>
|
|
|
|
|
<td class="org-right">0.000183</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">1.710061</td>
|
|
|
|
|
<td class="org-right">0.115079</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.261112</td>
|
|
|
|
|
<td class="org-right">0.000252</td>
|
|
|
|
|
<td class="org-right">0.443079</td>
|
|
|
|
|
<td class="org-right">0.000262</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-1.017257</td>
|
|
|
|
|
<td class="org-right">0.164520</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.907600</td>
|
|
|
|
|
<td class="org-right">0.000195</td>
|
|
|
|
|
<td class="org-right">0.217179</td>
|
|
|
|
|
<td class="org-right">0.000209</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-5.598263</td>
|
|
|
|
|
<td class="org-right">0.131401</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.604134</td>
|
|
|
|
|
<td class="org-right">0.000421</td>
|
|
|
|
|
<td class="org-right">0.256718</td>
|
|
|
|
|
<td class="org-right">0.000431</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-5.008728</td>
|
|
|
|
|
<td class="org-right">0.270249</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.431447</td>
|
|
|
|
|
<td class="org-right">0.000021</td>
|
|
|
|
|
<td class="org-right">0.038648</td>
|
|
|
|
|
<td class="org-right">0.000024</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-0.157824</td>
|
|
|
|
|
<td class="org-right">0.014916</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.608673</td>
|
|
|
|
|
<td class="org-right">0.000148</td>
|
|
|
|
|
<td class="org-right">0.221837</td>
|
|
|
|
|
<td class="org-right">0.000166</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">-0.102139</td>
|
|
|
|
|
<td class="org-right">0.104155</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.788327</td>
|
|
|
|
|
<td class="org-right">0.000040</td>
|
|
|
|
|
<td class="org-right">0.091942</td>
|
|
|
|
|
<td class="org-right">0.000041</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-0.306019</td>
|
|
|
|
|
<td class="org-right">0.026010</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.941389</td>
|
|
|
|
|
<td class="org-right">0.000208</td>
|
|
|
|
|
<td class="org-right">0.359541</td>
|
|
|
|
|
<td class="org-right">0.000219</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-3.174437</td>
|
|
|
|
|
<td class="org-right">0.137387</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.263237</td>
|
|
|
|
|
<td class="org-right">0.000279</td>
|
|
|
|
|
<td class="org-right">0.681449</td>
|
|
|
|
|
<td class="org-right">0.000291</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-11.390179</td>
|
|
|
|
|
<td class="org-right">0.182758</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.391058</td>
|
|
|
|
|
<td class="org-right">0.000020</td>
|
|
|
|
|
<td class="org-right">0.026784</td>
|
|
|
|
|
<td class="org-right">0.000024</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-0.010004</td>
|
|
|
|
|
<td class="org-right">0.015159</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.292371</td>
|
|
|
|
|
<td class="org-right">0.000103</td>
|
|
|
|
|
<td class="org-right">0.157551</td>
|
|
|
|
|
<td class="org-right">0.000121</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">0.094553</td>
|
|
|
|
|
<td class="org-right">0.075647</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.420457</td>
|
|
|
|
|
<td class="org-right">0.000137</td>
|
|
|
|
|
<td class="org-right">0.129548</td>
|
|
|
|
|
<td class="org-right">0.000142</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-2.479749</td>
|
|
|
|
|
<td class="org-right">0.088842</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.077395</td>
|
|
|
|
|
<td class="org-right">0.000094</td>
|
|
|
|
|
<td class="org-right">0.286500</td>
|
|
|
|
|
<td class="org-right">0.000103</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-2.447085</td>
|
|
|
|
|
<td class="org-right">0.064421</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.759862</td>
|
|
|
|
|
<td class="org-right">0.000048</td>
|
|
|
|
|
<td class="org-right">0.468983</td>
|
|
|
|
|
<td class="org-right">0.000068</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-4.089655</td>
|
|
|
|
|
<td class="org-right">0.042624</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.922931</td>
|
|
|
|
|
<td class="org-right">0.000257</td>
|
|
|
|
|
<td class="org-right">0.237260</td>
|
|
|
|
|
<td class="org-right">0.000268</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-4.543008</td>
|
|
|
|
|
<td class="org-right">0.168125</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-31.976012</td>
|
|
|
|
|
<td class="org-right">0.000258</td>
|
|
|
|
|
<td class="org-right">0.186517</td>
|
|
|
|
|
<td class="org-right">0.000290</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">-3.691362</td>
|
|
|
|
|
<td class="org-right">0.181988</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.560473</td>
|
|
|
|
|
<td class="org-right">0.000068</td>
|
|
|
|
|
<td class="org-right">0.165740</td>
|
|
|
|
|
<td class="org-right">0.000096</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-2.798447</td>
|
|
|
|
|
<td class="org-right">0.060214</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.118336</td>
|
|
|
|
|
<td class="org-right">0.000191</td>
|
|
|
|
|
<td class="org-right">0.178262</td>
|
|
|
|
|
<td class="org-right">0.000204</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-4.855680</td>
|
|
|
|
|
<td class="org-right">0.127801</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.712593</td>
|
|
|
|
|
<td class="org-right">0.000079</td>
|
|
|
|
|
<td class="org-right">0.242586</td>
|
|
|
|
|
<td class="org-right">0.000089</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-0.887604</td>
|
|
|
|
|
<td class="org-right">0.055943</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.351722</td>
|
|
|
|
|
<td class="org-right">0.000110</td>
|
|
|
|
|
<td class="org-right">0.381730</td>
|
|
|
|
|
<td class="org-right">0.000120</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-4.562036</td>
|
|
|
|
|
<td class="org-right">0.075358</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.398476</td>
|
|
|
|
|
<td class="org-right">0.000149</td>
|
|
|
|
|
<td class="org-right">0.160426</td>
|
|
|
|
|
<td class="org-right">0.000164</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">-2.242847</td>
|
|
|
|
|
<td class="org-right">0.103092</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.644133</td>
|
|
|
|
|
<td class="org-right">0.000079</td>
|
|
|
|
|
<td class="org-right">0.116326</td>
|
|
|
|
|
<td class="org-right">0.000097</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-2.932796</td>
|
|
|
|
|
<td class="org-right">0.060904</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">-11.378951</td>
|
|
|
|
|
<td class="org-right">0.000240</td>
|
|
|
|
|
<td class="org-right">0.851233</td>
|
|
|
|
|
<td class="org-right">0.000256</td>
|
|
|
|
|
<td class="org-right">0.849000</td>
|
|
|
|
|
<td class="org-right">1.401391</td>
|
|
|
|
|
<td class="org-right">0.160643</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-5.008642</td>
|
|
|
|
|
<td class="org-right">0.000074</td>
|
|
|
|
|
<td class="org-right">0.244769</td>
|
|
|
|
|
<td class="org-right">0.000083</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">1.109872</td>
|
|
|
|
|
<td class="org-right">0.051919</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.976342</td>
|
|
|
|
|
<td class="org-right">0.000071</td>
|
|
|
|
|
<td class="org-right">0.212469</td>
|
|
|
|
|
<td class="org-right">0.000080</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">1.549174</td>
|
|
|
|
|
<td class="org-right">0.050184</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.627411</td>
|
|
|
|
|
<td class="org-right">0.000065</td>
|
|
|
|
|
<td class="org-right">0.363552</td>
|
|
|
|
|
<td class="org-right">0.000079</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">0.346558</td>
|
|
|
|
|
<td class="org-right">0.049341</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.281142</td>
|
|
|
|
|
<td class="org-right">0.000138</td>
|
|
|
|
|
<td class="org-right">0.517298</td>
|
|
|
|
|
<td class="org-right">0.000148</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">1.442121</td>
|
|
|
|
|
<td class="org-right">0.092620</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.963472</td>
|
|
|
|
|
<td class="org-right">0.000273</td>
|
|
|
|
|
<td class="org-right">0.304821</td>
|
|
|
|
|
<td class="org-right">0.000282</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-1.178797</td>
|
|
|
|
|
<td class="org-right">0.177217</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.314560</td>
|
|
|
|
|
<td class="org-right">0.000791</td>
|
|
|
|
|
<td class="org-right">0.406040</td>
|
|
|
|
|
<td class="org-right">0.000803</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">-5.245835</td>
|
|
|
|
|
<td class="org-right">0.504063</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.210784</td>
|
|
|
|
|
<td class="org-right">0.000392</td>
|
|
|
|
|
<td class="org-right">0.197012</td>
|
|
|
|
|
<td class="org-right">0.000399</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">-2.314168</td>
|
|
|
|
|
<td class="org-right">0.250272</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">2.49</td>
|
|
|
|
|
<td class="org-right">0.17</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="orgcfb4ad4"></a>MAD = 2.49 +/- 0.17<br /></li>
|
|
|
|
|
<li><a id="orgc29954b"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-6-3-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-tz-0.5-jast.png" alt="data-g2-qmc-tz-0.5-jast.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-org0436ae8" class="outline-4">
|
|
|
|
|
<h4 id="org0436ae8"><span class="section-number-4">3.2.7</span> <span class="todo TODO">TODO</span> \(\mu=1\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-2-7">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orgbd409ec"></a>CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org81c75d5"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-7-1-1">
|
|
|
|
|
<table id="org5e97621" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-left">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-left">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-left">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left">MAD</td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="org18fd552"></a>MAD =<br /></li>
|
|
|
|
|
<li><a id="org613300c"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-7-1-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-tz-0.5.png" alt="data-g2-tz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="org2010f80"></a><span class="todo TODO">TODO</span> QMC with Jastrow<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="org00262ad"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-7-2-1">
|
|
|
|
|
<table id="org8fee88c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Total E</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Delta E</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Reference</th>
|
|
|
|
|
<th scope="col" class="org-left">Error</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-left">kcal/mol</th>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-left">2.49</td>
|
|
|
|
|
<td class="org-left">0.17</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
<li><a id="org77ea411"></a>MAD =<br /></li>
|
|
|
|
|
<li><a id="org0a1aab1"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-2-7-2-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qmc-tz-0.5-jast.png" alt="data-g2-qmc-tz-0.5-jast.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-orgc3d9735" class="outline-3">
|
|
|
|
|
<h3 id="orgc3d9735"><span class="section-number-3">3.3</span> pVQZ, BFD</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-3-3">
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org6cb783a" class="outline-4">
|
|
|
|
|
<h4 id="org6cb783a"><span class="section-number-4">3.3.1</span> CCSD(T)/cc-pVTZ : 7.99</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgf307330" class="outline-4">
|
|
|
|
|
<h4 id="orgf307330"><span class="section-number-4">3.3.2</span> <span class="todo TODO">TODO</span> \(\mu=1/2\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-3-2">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orga49d44d"></a><span class="done DONE">DONE</span> CIPSI<br />
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orgce317b5"></a>Table<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-3-2-1-1">
|
|
|
|
|
<table id="orga8a862f" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">e<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>cal</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>nr</sub></th>
|
|
|
|
|
<th scope="col" class="org-right">ae<sub>diff</sub></th>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">Hartree</th>
|
|
|
|
|
<th scope="col" class="org-right">kcal/mol</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">-0.999244</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">-5.426998</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">-14.947964</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">-24.217393</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">-0.503289</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">-0.196938</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">-9.803449</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">-0.182546</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">-15.916012</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">-6.465937</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">-10.113623</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">-3.760405</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">-1.588237</td>
|
|
|
|
|
<td class="org-right">0.085704</td>
|
|
|
|
|
<td class="org-right">0.079400</td>
|
|
|
|
|
<td class="org-right">3.955757</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">-12.494691</td>
|
|
|
|
|
<td class="org-right">0.634115</td>
|
|
|
|
|
<td class="org-right">0.642400</td>
|
|
|
|
|
<td class="org-right">-5.198991</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">-13.748208</td>
|
|
|
|
|
<td class="org-right">0.881053</td>
|
|
|
|
|
<td class="org-right">0.899000</td>
|
|
|
|
|
<td class="org-right">-11.261902</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-6.706420</td>
|
|
|
|
|
<td class="org-right">0.272842</td>
|
|
|
|
|
<td class="org-right">0.288900</td>
|
|
|
|
|
<td class="org-right">-10.076400</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-6.733935</td>
|
|
|
|
|
<td class="org-right">0.300358</td>
|
|
|
|
|
<td class="org-right">0.304100</td>
|
|
|
|
|
<td class="org-right">-2.348100</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">-7.417628</td>
|
|
|
|
|
<td class="org-right">0.480761</td>
|
|
|
|
|
<td class="org-right">0.490800</td>
|
|
|
|
|
<td class="org-right">-6.299356</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">-22.501861</td>
|
|
|
|
|
<td class="org-right">0.617031</td>
|
|
|
|
|
<td class="org-right">0.631000</td>
|
|
|
|
|
<td class="org-right">-8.765633</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">-8.093577</td>
|
|
|
|
|
<td class="org-right">0.653421</td>
|
|
|
|
|
<td class="org-right">0.670300</td>
|
|
|
|
|
<td class="org-right">-10.591717</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">-6.056113</td>
|
|
|
|
|
<td class="org-right">0.125825</td>
|
|
|
|
|
<td class="org-right">0.133900</td>
|
|
|
|
|
<td class="org-right">-5.067187</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">-29.991909</td>
|
|
|
|
|
<td class="org-right">0.095982</td>
|
|
|
|
|
<td class="org-right">0.094000</td>
|
|
|
|
|
<td class="org-right">1.243454</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">-39.267335</td>
|
|
|
|
|
<td class="org-right">0.101978</td>
|
|
|
|
|
<td class="org-right">0.100100</td>
|
|
|
|
|
<td class="org-right">1.178535</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">-30.969026</td>
|
|
|
|
|
<td class="org-right">0.105051</td>
|
|
|
|
|
<td class="org-right">0.104700</td>
|
|
|
|
|
<td class="org-right">0.220009</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">-15.503961</td>
|
|
|
|
|
<td class="org-right">0.273514</td>
|
|
|
|
|
<td class="org-right">0.288800</td>
|
|
|
|
|
<td class="org-right">-9.592282</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">-21.750950</td>
|
|
|
|
|
<td class="org-right">0.407940</td>
|
|
|
|
|
<td class="org-right">0.413700</td>
|
|
|
|
|
<td class="org-right">-3.614443</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">-37.881120</td>
|
|
|
|
|
<td class="org-right">0.622099</td>
|
|
|
|
|
<td class="org-right">0.621400</td>
|
|
|
|
|
<td class="org-right">0.438449</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">-15.804719</td>
|
|
|
|
|
<td class="org-right">0.264098</td>
|
|
|
|
|
<td class="org-right">0.274000</td>
|
|
|
|
|
<td class="org-right">-6.213870</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">-48.491509</td>
|
|
|
|
|
<td class="org-right">0.056722</td>
|
|
|
|
|
<td class="org-right">0.062200</td>
|
|
|
|
|
<td class="org-right">-3.437436</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">-22.936125</td>
|
|
|
|
|
<td class="org-right">0.586536</td>
|
|
|
|
|
<td class="org-right">0.596700</td>
|
|
|
|
|
<td class="org-right">-6.378001</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">-17.275666</td>
|
|
|
|
|
<td class="org-right">0.353076</td>
|
|
|
|
|
<td class="org-right">0.371900</td>
|
|
|
|
|
<td class="org-right">-11.812535</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">-33.245714</td>
|
|
|
|
|
<td class="org-right">0.407112</td>
|
|
|
|
|
<td class="org-right">0.429400</td>
|
|
|
|
|
<td class="org-right">-13.985917</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">-11.399974</td>
|
|
|
|
|
<td class="org-right">0.279772</td>
|
|
|
|
|
<td class="org-right">0.292000</td>
|
|
|
|
|
<td class="org-right">-7.673428</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">-24.155854</td>
|
|
|
|
|
<td class="org-right">0.799686</td>
|
|
|
|
|
<td class="org-right">0.818700</td>
|
|
|
|
|
<td class="org-right">-11.931540</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">-15.615378</td>
|
|
|
|
|
<td class="org-right">0.164125</td>
|
|
|
|
|
<td class="org-right">0.171000</td>
|
|
|
|
|
<td class="org-right">-4.314148</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">-16.220032</td>
|
|
|
|
|
<td class="org-right">0.486295</td>
|
|
|
|
|
<td class="org-right">0.496900</td>
|
|
|
|
|
<td class="org-right">-6.654462</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">-22.285095</td>
|
|
|
|
|
<td class="org-right">0.438795</td>
|
|
|
|
|
<td class="org-right">0.444700</td>
|
|
|
|
|
<td class="org-right">-3.705432</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">-24.934444</td>
|
|
|
|
|
<td class="org-right">0.213761</td>
|
|
|
|
|
<td class="org-right">0.226100</td>
|
|
|
|
|
<td class="org-right">-7.742622</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">-31.623491</td>
|
|
|
|
|
<td class="org-right">0.256226</td>
|
|
|
|
|
<td class="org-right">0.264700</td>
|
|
|
|
|
<td class="org-right">-5.317269</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">-0.429619</td>
|
|
|
|
|
<td class="org-right">0.035744</td>
|
|
|
|
|
<td class="org-right">0.038900</td>
|
|
|
|
|
<td class="org-right">-1.980329</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">-24.637272</td>
|
|
|
|
|
<td class="org-right">0.222941</td>
|
|
|
|
|
<td class="org-right">0.222000</td>
|
|
|
|
|
<td class="org-right">0.590569</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">-0.786895</td>
|
|
|
|
|
<td class="org-right">0.086668</td>
|
|
|
|
|
<td class="org-right">0.092430</td>
|
|
|
|
|
<td class="org-right">-3.615549</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">-19.957050</td>
|
|
|
|
|
<td class="org-right">0.350153</td>
|
|
|
|
|
<td class="org-right">0.364600</td>
|
|
|
|
|
<td class="org-right">-9.065931</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">-22.287467</td>
|
|
|
|
|
<td class="org-right">0.667412</td>
|
|
|
|
|
<td class="org-right">0.699600</td>
|
|
|
|
|
<td class="org-right">-20.198424</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">-0.390409</td>
|
|
|
|
|
<td class="org-right">0.025317</td>
|
|
|
|
|
<td class="org-right">0.026800</td>
|
|
|
|
|
<td class="org-right">-0.930611</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">-15.286774</td>
|
|
|
|
|
<td class="org-right">0.156265</td>
|
|
|
|
|
<td class="org-right">0.157400</td>
|
|
|
|
|
<td class="org-right">-0.712297</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">-10.433384</td>
|
|
|
|
|
<td class="org-right">0.126646</td>
|
|
|
|
|
<td class="org-right">0.133500</td>
|
|
|
|
|
<td class="org-right">-4.300974</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">-11.088118</td>
|
|
|
|
|
<td class="org-right">0.278091</td>
|
|
|
|
|
<td class="org-right">0.290400</td>
|
|
|
|
|
<td class="org-right">-7.724329</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">-11.767631</td>
|
|
|
|
|
<td class="org-right">0.454313</td>
|
|
|
|
|
<td class="org-right">0.475500</td>
|
|
|
|
|
<td class="org-right">-13.294809</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">-25.958343</td>
|
|
|
|
|
<td class="org-right">0.238883</td>
|
|
|
|
|
<td class="org-right">0.244500</td>
|
|
|
|
|
<td class="org-right">-3.524805</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">-32.025095</td>
|
|
|
|
|
<td class="org-right">0.193072</td>
|
|
|
|
|
<td class="org-right">0.192400</td>
|
|
|
|
|
<td class="org-right">0.421444</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">-16.582297</td>
|
|
|
|
|
<td class="org-right">0.162996</td>
|
|
|
|
|
<td class="org-right">0.170200</td>
|
|
|
|
|
<td class="org-right">-4.520629</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">-13.103741</td>
|
|
|
|
|
<td class="org-right">0.171867</td>
|
|
|
|
|
<td class="org-right">0.186000</td>
|
|
|
|
|
<td class="org-right">-8.868503</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">-7.705763</td>
|
|
|
|
|
<td class="org-right">0.233247</td>
|
|
|
|
|
<td class="org-right">0.244000</td>
|
|
|
|
|
<td class="org-right">-6.747395</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">-8.343094</td>
|
|
|
|
|
<td class="org-right">0.367289</td>
|
|
|
|
|
<td class="org-right">0.389000</td>
|
|
|
|
|
<td class="org-right">-13.623870</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">-20.394250</td>
|
|
|
|
|
<td class="org-right">0.167004</td>
|
|
|
|
|
<td class="org-right">0.164000</td>
|
|
|
|
|
<td class="org-right">1.884880</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">-7.634801</td>
|
|
|
|
|
<td class="org-right">0.113992</td>
|
|
|
|
|
<td class="org-right">0.121000</td>
|
|
|
|
|
<td class="org-right">-4.397388</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
|
|
|
<td class="org-right">-4.998740</td>
|
|
|
|
|
<td class="org-right">0.231756</td>
|
|
|
|
|
<td class="org-right">0.243000</td>
|
|
|
|
|
<td class="org-right">-7.055508</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
|
|
|
<td class="org-right">-4.973700</td>
|
|
|
|
|
<td class="org-right">0.206717</td>
|
|
|
|
|
<td class="org-right">0.210000</td>
|
|
|
|
|
<td class="org-right">-2.060386</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">-5.622160</td>
|
|
|
|
|
<td class="org-right">0.351887</td>
|
|
|
|
|
<td class="org-right">0.363000</td>
|
|
|
|
|
<td class="org-right">-6.973443</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">-6.273254</td>
|
|
|
|
|
<td class="org-right">0.499691</td>
|
|
|
|
|
<td class="org-right">0.515000</td>
|
|
|
|
|
<td class="org-right">-9.606554</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">-19.977172</td>
|
|
|
|
|
<td class="org-right">0.300756</td>
|
|
|
|
|
<td class="org-right">0.306700</td>
|
|
|
|
|
<td class="org-right">-3.730222</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">-42.361600</td>
|
|
|
|
|
<td class="org-right">0.415953</td>
|
|
|
|
|
<td class="org-right">0.414400</td>
|
|
|
|
|
<td class="org-right">0.974710</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">-26.233230</td>
|
|
|
|
|
<td class="org-right">0.203595</td>
|
|
|
|
|
<td class="org-right">0.200700</td>
|
|
|
|
|
<td class="org-right">1.816878</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-right">MAD</td>
|
|
|
|
|
<td class="org-right">5.92</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orga7d6655"></a>MAD = 5.92<br /></li>
|
|
|
|
|
<li><a id="orgddc0bf5"></a>Figure<br />
|
|
|
|
|
<div class="outline-text-6" id="text-3-3-2-1-3">
|
|
|
|
|
|
|
|
|
|
<div class="figure">
|
|
|
|
|
<p><img src="data-g2-qz-0.5.png" alt="data-g2-qz-0.5.png" />
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</li>
|
|
|
|
|
</ol>
|
|
|
|
|
</li>
|
|
|
|
|
|
|
|
|
|
<li><a id="orgdaf09d3"></a><span class="todo TODO">TODO</span> QMC<br /></li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-org7cbf235" class="outline-4">
|
|
|
|
|
<h4 id="org7cbf235"><span class="section-number-4">3.3.3</span> <span class="todo TODO">TODO</span> \(\mu=1/4\)</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgec4af5c" class="outline-4">
|
|
|
|
|
<h4 id="orgec4af5c"><span class="section-number-4">3.3.4</span> <span class="todo TODO">TODO</span> \(\mu=0\)</h4>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org45a63e6" class="outline-3">
|
|
|
|
|
<h3 id="org45a63e6"><span class="section-number-3">3.4</span> cc-pVDZ, ccECP</h3>
|
|
|
|
|
<div class="outline-text-3" id="text-3-4">
|
|
|
|
|
<p>
|
|
|
|
|
Variance is much higher than BFD
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-org322c970" class="outline-4">
|
|
|
|
|
<h4 id="org322c970"><span class="section-number-4">3.4.1</span> ExFCI : 16.75</h4>
|
|
|
|
|
</div>
|
|
|
|
|
<div id="outline-container-orgcee1e63" class="outline-4">
|
|
|
|
|
<h4 id="orgcee1e63"><span class="section-number-4">3.4.2</span> \(\mu=1/2\)</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-4-2">
|
|
|
|
|
</div>
|
|
|
|
|
<ol class="org-ol">
|
|
|
|
|
<li><a id="orge385848"></a>CIPSI 8.70<br /></li>
|
|
|
|
|
<li><a id="orgb40e3f3"></a><span class="todo TODO">TODO</span> QMC<br /></li>
|
|
|
|
|
</ol>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div id="outline-container-orgf40fb34" class="outline-4">
|
|
|
|
|
<h4 id="orgf40fb34"><span class="section-number-4">3.4.3</span> Variances</h4>
|
|
|
|
|
<div class="outline-text-4" id="text-3-4-3">
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
|
|
|
|
|
<col class="org-right" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">ccECP</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
<td class="org-left"> </td>
|
|
|
|
|
<td class="org-right">BFD</td>
|
|
|
|
|
<td class="org-right"> </td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">0.2569732117</td>
|
|
|
|
|
<td class="org-right">0.0014377574</td>
|
|
|
|
|
<td class="org-left">BeH</td>
|
|
|
|
|
<td class="org-right">0.1782559715</td>
|
|
|
|
|
<td class="org-right">0.0003249500</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">0.1666086516</td>
|
|
|
|
|
<td class="org-right">0.0016317663</td>
|
|
|
|
|
<td class="org-left">Be</td>
|
|
|
|
|
<td class="org-right">0.0350081316</td>
|
|
|
|
|
<td class="org-right">0.0000455189</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">5.6374376780</td>
|
|
|
|
|
<td class="org-right">0.0647961759</td>
|
|
|
|
|
<td class="org-left">C2H2</td>
|
|
|
|
|
<td class="org-right">1.7700199505</td>
|
|
|
|
|
<td class="org-right">0.0047449764</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">5.8712017976</td>
|
|
|
|
|
<td class="org-right">0.4533427056</td>
|
|
|
|
|
<td class="org-left">C2H4</td>
|
|
|
|
|
<td class="org-right">2.0967280411</td>
|
|
|
|
|
<td class="org-right">0.2441935689</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">5.7771151479</td>
|
|
|
|
|
<td class="org-right">0.0935366539</td>
|
|
|
|
|
<td class="org-left">C2H6</td>
|
|
|
|
|
<td class="org-right">2.2770386967</td>
|
|
|
|
|
<td class="org-right">0.0067776742</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2</td>
|
|
|
|
|
<td class="org-right">2.9382994304</td>
|
|
|
|
|
<td class="org-right">0.0768249378</td>
|
|
|
|
|
<td class="org-left">CH2</td>
|
|
|
|
|
<td class="org-right">0.8563828486</td>
|
|
|
|
|
<td class="org-right">0.0080716776</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH2</td>
|
|
|
|
|
<td class="org-right">2.7514920039</td>
|
|
|
|
|
<td class="org-right">0.0249987287</td>
|
|
|
|
|
<td class="org-left">CH2</td>
|
|
|
|
|
<td class="org-right">0.7864617103</td>
|
|
|
|
|
<td class="org-right">0.0014011183</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">7.6238640700</td>
|
|
|
|
|
<td class="org-right">0.3160538174</td>
|
|
|
|
|
<td class="org-left">CH3Cl</td>
|
|
|
|
|
<td class="org-right">2.3222359454</td>
|
|
|
|
|
<td class="org-right">0.0117067068</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">2.9613790384</td>
|
|
|
|
|
<td class="org-right">0.0308869077</td>
|
|
|
|
|
<td class="org-left">CH3</td>
|
|
|
|
|
<td class="org-right">1.0499600172</td>
|
|
|
|
|
<td class="org-right">0.0025989978</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">2.8991746692</td>
|
|
|
|
|
<td class="org-right">0.0167518311</td>
|
|
|
|
|
<td class="org-left">CH4</td>
|
|
|
|
|
<td class="org-right">1.2534410879</td>
|
|
|
|
|
<td class="org-right">0.0040565147</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">2.8801149642</td>
|
|
|
|
|
<td class="org-right">0.0285026971</td>
|
|
|
|
|
<td class="org-left">CH</td>
|
|
|
|
|
<td class="org-right">0.6323615876</td>
|
|
|
|
|
<td class="org-right">0.0011958937</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">9.2049628430</td>
|
|
|
|
|
<td class="org-right">0.4329592940</td>
|
|
|
|
|
<td class="org-left">Cl2</td>
|
|
|
|
|
<td class="org-right">2.4689803260</td>
|
|
|
|
|
<td class="org-right">0.0087148877</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">18.6535852385</td>
|
|
|
|
|
<td class="org-right">1.0841356806</td>
|
|
|
|
|
<td class="org-left">ClF</td>
|
|
|
|
|
<td class="org-right">5.4733766010</td>
|
|
|
|
|
<td class="org-right">0.0358697116</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">15.9917320532</td>
|
|
|
|
|
<td class="org-right">0.4743905805</td>
|
|
|
|
|
<td class="org-left">ClO</td>
|
|
|
|
|
<td class="org-right">3.7455954039</td>
|
|
|
|
|
<td class="org-right">0.0084052310</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">4.5107972815</td>
|
|
|
|
|
<td class="org-right">0.0365469076</td>
|
|
|
|
|
<td class="org-left">Cl</td>
|
|
|
|
|
<td class="org-right">1.1109637114</td>
|
|
|
|
|
<td class="org-right">0.0037441806</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">6.3111506488</td>
|
|
|
|
|
<td class="org-right">0.0286421038</td>
|
|
|
|
|
<td class="org-left">CN</td>
|
|
|
|
|
<td class="org-right">2.0384157705</td>
|
|
|
|
|
<td class="org-right">0.0044778941</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">21.4168484794</td>
|
|
|
|
|
<td class="org-right">0.1470078810</td>
|
|
|
|
|
<td class="org-left">CO2</td>
|
|
|
|
|
<td class="org-right">6.3465782442</td>
|
|
|
|
|
<td class="org-right">0.0750875586</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">12.6347545348</td>
|
|
|
|
|
<td class="org-right">0.0840792838</td>
|
|
|
|
|
<td class="org-left">CO</td>
|
|
|
|
|
<td class="org-right">3.3332179742</td>
|
|
|
|
|
<td class="org-right">0.0071374092</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">5.6933223878</td>
|
|
|
|
|
<td class="org-right">0.2229620761</td>
|
|
|
|
|
<td class="org-left">CS</td>
|
|
|
|
|
<td class="org-right">1.4313845164</td>
|
|
|
|
|
<td class="org-right">0.0056034526</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">2.7555326925</td>
|
|
|
|
|
<td class="org-right">0.0096528040</td>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-right">0.3948178125</td>
|
|
|
|
|
<td class="org-right">0.0009312017</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">27.8666039896</td>
|
|
|
|
|
<td class="org-right">0.5862432312</td>
|
|
|
|
|
<td class="org-left">F2</td>
|
|
|
|
|
<td class="org-right">8.2505965114</td>
|
|
|
|
|
<td class="org-right">0.0192749216</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">13.6157344746</td>
|
|
|
|
|
<td class="org-right">0.0453868884</td>
|
|
|
|
|
<td class="org-left">F</td>
|
|
|
|
|
<td class="org-right">3.9077021624</td>
|
|
|
|
|
<td class="org-right">0.0047515334</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">13.4807720034</td>
|
|
|
|
|
<td class="org-right">0.2507098917</td>
|
|
|
|
|
<td class="org-left">H2CO</td>
|
|
|
|
|
<td class="org-right">3.6466520145</td>
|
|
|
|
|
<td class="org-right">0.0280906454</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">19.2386065517</td>
|
|
|
|
|
<td class="org-right">0.1290106584</td>
|
|
|
|
|
<td class="org-left">H2O2</td>
|
|
|
|
|
<td class="org-right">5.4717402756</td>
|
|
|
|
|
<td class="org-right">0.0738831956</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">9.7734909194</td>
|
|
|
|
|
<td class="org-right">0.0353955787</td>
|
|
|
|
|
<td class="org-left">H2O</td>
|
|
|
|
|
<td class="org-right">2.9039147949</td>
|
|
|
|
|
<td class="org-right">0.0054009093</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">3.0445731672</td>
|
|
|
|
|
<td class="org-right">0.0485033539</td>
|
|
|
|
|
<td class="org-left">H2S</td>
|
|
|
|
|
<td class="org-right">1.0177425450</td>
|
|
|
|
|
<td class="org-right">0.0024233065</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">12.0681704483</td>
|
|
|
|
|
<td class="org-right">0.1983655994</td>
|
|
|
|
|
<td class="org-left">H3COH</td>
|
|
|
|
|
<td class="org-right">3.9032777719</td>
|
|
|
|
|
<td class="org-right">0.0194556334</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">5.4593196842</td>
|
|
|
|
|
<td class="org-right">0.0710795428</td>
|
|
|
|
|
<td class="org-left">H3CSH</td>
|
|
|
|
|
<td class="org-right">2.0602091587</td>
|
|
|
|
|
<td class="org-right">0.0140420808</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">4.7318773631</td>
|
|
|
|
|
<td class="org-right">0.0884534156</td>
|
|
|
|
|
<td class="org-left">HCl</td>
|
|
|
|
|
<td class="org-right">1.3336930551</td>
|
|
|
|
|
<td class="org-right">0.0026891159</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">6.5324400169</td>
|
|
|
|
|
<td class="org-right">0.0584962800</td>
|
|
|
|
|
<td class="org-left">HCN</td>
|
|
|
|
|
<td class="org-right">2.3210157020</td>
|
|
|
|
|
<td class="org-right">0.0098303503</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">12.4795992761</td>
|
|
|
|
|
<td class="org-right">0.1184051534</td>
|
|
|
|
|
<td class="org-left">HCO</td>
|
|
|
|
|
<td class="org-right">3.4014956049</td>
|
|
|
|
|
<td class="org-right">0.0098780909</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">13.6336168635</td>
|
|
|
|
|
<td class="org-right">0.0273235443</td>
|
|
|
|
|
<td class="org-left">HF</td>
|
|
|
|
|
<td class="org-right">4.4447993272</td>
|
|
|
|
|
<td class="org-right">0.0079686832</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">21.0465588508</td>
|
|
|
|
|
<td class="org-right">1.6546056962</td>
|
|
|
|
|
<td class="org-left">HOCl</td>
|
|
|
|
|
<td class="org-right">3.9399144603</td>
|
|
|
|
|
<td class="org-right">0.0145241639</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">0.0096926772</td>
|
|
|
|
|
<td class="org-right">0.0000006172</td>
|
|
|
|
|
<td class="org-left">H</td>
|
|
|
|
|
<td class="org-right">0.0018478787</td>
|
|
|
|
|
<td class="org-right">0.0000001347</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">0.0413567058</td>
|
|
|
|
|
<td class="org-right">0.0004204714</td>
|
|
|
|
|
<td class="org-left">Li2</td>
|
|
|
|
|
<td class="org-right">0.0071372698</td>
|
|
|
|
|
<td class="org-right">0.0000155161</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">13.5336669006</td>
|
|
|
|
|
<td class="org-right">0.0255991041</td>
|
|
|
|
|
<td class="org-left">LiF</td>
|
|
|
|
|
<td class="org-right">4.3113153968</td>
|
|
|
|
|
<td class="org-right">0.0266129308</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">0.1161042913</td>
|
|
|
|
|
<td class="org-right">0.0001613931</td>
|
|
|
|
|
<td class="org-left">LiH</td>
|
|
|
|
|
<td class="org-right">0.0992891351</td>
|
|
|
|
|
<td class="org-right">0.0001972801</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">0.0094982044</td>
|
|
|
|
|
<td class="org-right">0.0002155035</td>
|
|
|
|
|
<td class="org-left">Li</td>
|
|
|
|
|
<td class="org-right">0.0009435223</td>
|
|
|
|
|
<td class="org-right">0.0000002927</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">7.5852332651</td>
|
|
|
|
|
<td class="org-right">0.0529960389</td>
|
|
|
|
|
<td class="org-left">N2H4</td>
|
|
|
|
|
<td class="org-right">3.5022325222</td>
|
|
|
|
|
<td class="org-right">0.0135003142</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">7.5250942865</td>
|
|
|
|
|
<td class="org-right">0.0395462903</td>
|
|
|
|
|
<td class="org-left">N2</td>
|
|
|
|
|
<td class="org-right">2.9100688888</td>
|
|
|
|
|
<td class="org-right">0.0095335221</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">0.0546317711</td>
|
|
|
|
|
<td class="org-right">0.0022970924</td>
|
|
|
|
|
<td class="org-left">Na2</td>
|
|
|
|
|
<td class="org-right">0.0125078559</td>
|
|
|
|
|
<td class="org-right">0.0000213580</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">4.6523587646</td>
|
|
|
|
|
<td class="org-right">0.0884632260</td>
|
|
|
|
|
<td class="org-left">NaCl</td>
|
|
|
|
|
<td class="org-right">1.2823081139</td>
|
|
|
|
|
<td class="org-right">0.0067196923</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">0.0137537466</td>
|
|
|
|
|
<td class="org-right">0.0004807667</td>
|
|
|
|
|
<td class="org-left">Na</td>
|
|
|
|
|
<td class="org-right">0.0042856342</td>
|
|
|
|
|
<td class="org-right">0.0000018034</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">3.7938684003</td>
|
|
|
|
|
<td class="org-right">0.0181874273</td>
|
|
|
|
|
<td class="org-left">NH2</td>
|
|
|
|
|
<td class="org-right">1.5805687564</td>
|
|
|
|
|
<td class="org-right">0.0038447556</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">3.9666907409</td>
|
|
|
|
|
<td class="org-right">0.1133016792</td>
|
|
|
|
|
<td class="org-left">NH3</td>
|
|
|
|
|
<td class="org-right">1.8904140849</td>
|
|
|
|
|
<td class="org-right">0.0047380156</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">3.6142835108</td>
|
|
|
|
|
<td class="org-right">0.0092950350</td>
|
|
|
|
|
<td class="org-left">NH</td>
|
|
|
|
|
<td class="org-right">1.2365229242</td>
|
|
|
|
|
<td class="org-right">0.0017477589</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">13.3463483957</td>
|
|
|
|
|
<td class="org-right">0.0873193711</td>
|
|
|
|
|
<td class="org-left">NO</td>
|
|
|
|
|
<td class="org-right">3.9621992615</td>
|
|
|
|
|
<td class="org-right">0.0281738278</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">3.4081117947</td>
|
|
|
|
|
<td class="org-right">0.0069017398</td>
|
|
|
|
|
<td class="org-left">N</td>
|
|
|
|
|
<td class="org-right">0.8636289136</td>
|
|
|
|
|
<td class="org-right">0.0015720660</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">19.7494364671</td>
|
|
|
|
|
<td class="org-right">0.2403839116</td>
|
|
|
|
|
<td class="org-left">O2</td>
|
|
|
|
|
<td class="org-right">4.9675142034</td>
|
|
|
|
|
<td class="org-right">0.0081768805</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">10.8642310887</td>
|
|
|
|
|
<td class="org-right">0.2947102938</td>
|
|
|
|
|
<td class="org-left">OH</td>
|
|
|
|
|
<td class="org-right">2.4980837089</td>
|
|
|
|
|
<td class="org-right">0.0040729932</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">9.7445502091</td>
|
|
|
|
|
<td class="org-right">0.0681657324</td>
|
|
|
|
|
<td class="org-left">O</td>
|
|
|
|
|
<td class="org-right">2.0387493516</td>
|
|
|
|
|
<td class="org-right">0.0022133379</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">2.7500026209</td>
|
|
|
|
|
<td class="org-right">0.0317908360</td>
|
|
|
|
|
<td class="org-left">P2</td>
|
|
|
|
|
<td class="org-right">0.9105016278</td>
|
|
|
|
|
<td class="org-right">0.0034931496</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">1.6320295763</td>
|
|
|
|
|
<td class="org-right">0.0336595974</td>
|
|
|
|
|
<td class="org-left">PH2</td>
|
|
|
|
|
<td class="org-right">0.6360891339</td>
|
|
|
|
|
<td class="org-right">0.0014421041</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">1.7382224922</td>
|
|
|
|
|
<td class="org-right">0.0173219746</td>
|
|
|
|
|
<td class="org-left">PH3</td>
|
|
|
|
|
<td class="org-right">0.7982280987</td>
|
|
|
|
|
<td class="org-right">0.0025316860</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">1.4254420430</td>
|
|
|
|
|
<td class="org-right">0.0252257517</td>
|
|
|
|
|
<td class="org-left">P</td>
|
|
|
|
|
<td class="org-right">0.2809197810</td>
|
|
|
|
|
<td class="org-right">0.0004154773</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">5.3947874748</td>
|
|
|
|
|
<td class="org-right">0.4850793588</td>
|
|
|
|
|
<td class="org-left">S2</td>
|
|
|
|
|
<td class="org-right">1.5555925956</td>
|
|
|
|
|
<td class="org-right">0.0057718894</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">1.9141868951</td>
|
|
|
|
|
<td class="org-right">0.0560793208</td>
|
|
|
|
|
<td class="org-left">Si2H6</td>
|
|
|
|
|
<td class="org-right">1.1947745026</td>
|
|
|
|
|
<td class="org-right">0.0131643402</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">1.3003837558</td>
|
|
|
|
|
<td class="org-right">0.0157615579</td>
|
|
|
|
|
<td class="org-left">Si2</td>
|
|
|
|
|
<td class="org-right">0.3948540444</td>
|
|
|
|
|
<td class="org-right">0.0017225707</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2</td>
|
|
|
|
|
<td class="org-right">1.0894188632</td>
|
|
|
|
|
<td class="org-right">0.0250724171</td>
|
|
|
|
|
<td class="org-left">SiH2</td>
|
|
|
|
|
<td class="org-right">0.4307049579</td>
|
|
|
|
|
<td class="org-right">0.0009341502</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH2</td>
|
|
|
|
|
<td class="org-right">0.8451447980</td>
|
|
|
|
|
<td class="org-right">0.0164776674</td>
|
|
|
|
|
<td class="org-left">SiH2</td>
|
|
|
|
|
<td class="org-right">0.3912535725</td>
|
|
|
|
|
<td class="org-right">0.0018549300</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">0.9604247168</td>
|
|
|
|
|
<td class="org-right">0.0070545989</td>
|
|
|
|
|
<td class="org-left">SiH3</td>
|
|
|
|
|
<td class="org-right">0.5506581315</td>
|
|
|
|
|
<td class="org-right">0.0015780068</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">1.0840222005</td>
|
|
|
|
|
<td class="org-right">0.0063374925</td>
|
|
|
|
|
<td class="org-left">SiH4</td>
|
|
|
|
|
<td class="org-right">0.6997212986</td>
|
|
|
|
|
<td class="org-right">0.0035000895</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">11.0743823117</td>
|
|
|
|
|
<td class="org-right">0.1902978044</td>
|
|
|
|
|
<td class="org-left">SiO</td>
|
|
|
|
|
<td class="org-right">2.8755054694</td>
|
|
|
|
|
<td class="org-right">0.0091620047</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">0.6795415200</td>
|
|
|
|
|
<td class="org-right">0.0080608356</td>
|
|
|
|
|
<td class="org-left">Si</td>
|
|
|
|
|
<td class="org-right">0.1380465805</td>
|
|
|
|
|
<td class="org-right">0.0005116223</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">23.6753193588</td>
|
|
|
|
|
<td class="org-right">0.5031588795</td>
|
|
|
|
|
<td class="org-left">SO2</td>
|
|
|
|
|
<td class="org-right">6.3783129086</td>
|
|
|
|
|
<td class="org-right">0.0508940638</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">12.6434406516</td>
|
|
|
|
|
<td class="org-right">0.1640792739</td>
|
|
|
|
|
<td class="org-left">SO</td>
|
|
|
|
|
<td class="org-right">3.4402987319</td>
|
|
|
|
|
<td class="org-right">0.0211805254</td>
|
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</tr>
|
|
|
|
|
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<tr>
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<td class="org-left">S</td>
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|
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|
<td class="org-right">2.9673605035</td>
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|
<td class="org-right">0.0773723120</td>
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|
|
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|
<td class="org-left">S</td>
|
|
|
|
|
<td class="org-right">0.6227251018</td>
|
|
|
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|
<td class="org-right">0.0014455600</td>
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|
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|
</tr>
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|
|
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</tbody>
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</table>
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</div>
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</div>
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</div>
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<div id="outline-container-org00eabed" class="outline-3">
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<h3 id="org00eabed"><span class="section-number-3">3.5</span> cc-pVTZ, ccECP</h3>
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<div class="outline-text-3" id="text-3-5">
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</div>
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<div id="outline-container-orgc51c750" class="outline-4">
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<h4 id="orgc51c750"><span class="section-number-4">3.5.1</span> ExFCI : 4.73</h4>
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</div>
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<div id="outline-container-org82b1129" class="outline-4">
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<h4 id="org82b1129"><span class="section-number-4">3.5.2</span> \(\mu=1/2\)</h4>
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<div class="outline-text-4" id="text-3-5-2">
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</div>
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<ol class="org-ol">
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<li><a id="org94416b4"></a><span class="todo TODO">TODO</span> CIPSI : RUNNING<br /></li>
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<li><a id="org948da5e"></a><span class="todo TODO">TODO</span> QMC<br /></li>
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</ol>
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</div>
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</div>
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</div>
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<div id="outline-container-orga5d1b8a" class="outline-2">
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<h2 id="orga5d1b8a"><span class="section-number-2">4</span> RUNNING</h2>
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<div class="outline-text-2" id="text-4">
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|
<ul class="org-ul">
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|
<li>TODO : mu=1 TZ CIPSI C2H6, Si2H6, H3CSH</li>
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|
<li>QZ 342441 rome Si2.sub scemama R 3:26 1 irene4046</li>
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|
</ul>
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|
</div>
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</div>
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<div id="outline-container-orga50a00a" class="outline-2">
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<h2 id="orga50a00a"><span class="section-number-2">5</span> <span class="todo TODO">TODO</span> More calculations <code>[0/10]</code></h2>
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|
<div class="outline-text-2" id="text-5">
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|
<ul class="org-ul">
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|
<li class="off"><code>[ ]</code> ECMD des differents calculs RS-CIPSI</li>
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|
<li class="off"><code>[ ]</code> DMC DZ FCI</li>
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|
<li class="off"><code>[ ]</code> DMC DZ Hartree-Fock</li>
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|
|
<li class="off"><code>[ ]</code> DMC TZ FCI (tres cher…)</li>
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|
|
<li class="off"><code>[ ]</code> DMC TZ mu=1.e-6</li>
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|
|
<li class="off"><code>[ ]</code> DMC TZ Hartree-Fock</li>
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|
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|
</ul>
|
2020-04-28 11:35:58 +02:00
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|
</div>
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</div>
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</div>
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|
<div id="postamble" class="status">
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|
|
|
|
<p class="author">Author: Anthony Scemama</p>
|
2020-06-08 01:23:18 +02:00
|
|
|
<p class="date">Created: 2020-06-06 Sat 15:27</p>
|
2020-04-28 11:35:58 +02:00
|
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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