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65033 lines
1.8 MiB
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<title>Taming the fixed-node error in diffusion Monte Carlo via range separation</title>
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<div id="content">
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<h1 class="title">Taming the fixed-node error in diffusion Monte Carlo via range separation
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<br />
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<span class="subtitle">Supplementary information</span>
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</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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<li><a href="#org7e7873c">1. Links to the codes</a></li>
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<li><a href="#orgb1e460c">2. Gaussian-1 set calculations</a>
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<ul>
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<li><a href="#org8dd9b72">2.1. Geometries</a>
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<ul>
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<li><a href="#orge554f5e">2.1.1. BeH</a></li>
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<li><a href="#org6ae1735">2.1.2. Be</a></li>
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<li><a href="#org5d00f93">2.1.3. C2H2</a></li>
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<li><a href="#org87633dd">2.1.4. C2H4</a></li>
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<li><a href="#orgd783ef9">2.1.5. C2H6</a></li>
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<li><a href="#orgaa0a180">2.1.6. CH2<sub>1A1</sub></a></li>
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<li><a href="#org9905e34">2.1.7. CH2<sub>3B1</sub></a></li>
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<li><a href="#org42a0c0c">2.1.8. CH3Cl</a></li>
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<li><a href="#orgf6c54fb">2.1.9. CH3</a></li>
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<li><a href="#org8d316d9">2.1.10. CH4</a></li>
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<li><a href="#org99bb78a">2.1.11. CH</a></li>
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<li><a href="#orgccb6755">2.1.12. Cl2</a></li>
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<li><a href="#org5b502ff">2.1.13. ClF</a></li>
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<li><a href="#orgd1e7b62">2.1.14. ClO</a></li>
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<li><a href="#orgfc75ab3">2.1.15. Cl</a></li>
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<li><a href="#orge89369a">2.1.16. CN</a></li>
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<li><a href="#orgb488d1e">2.1.17. CO2</a></li>
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<li><a href="#org822b9e9">2.1.18. CO</a></li>
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<li><a href="#orgcb2b36f">2.1.19. CS</a></li>
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<li><a href="#orge3f84d6">2.1.20. C</a></li>
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<li><a href="#org31b4060">2.1.21. F2</a></li>
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<li><a href="#org99b21cc">2.1.22. F</a></li>
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<li><a href="#org887a6c1">2.1.23. H2CO</a></li>
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<li><a href="#org5845958">2.1.24. H2O2</a></li>
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<li><a href="#org2c0b16f">2.1.25. H2O</a></li>
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<li><a href="#org2f3861e">2.1.26. H2S</a></li>
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<li><a href="#orge5629d7">2.1.27. H3COH</a></li>
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<li><a href="#orgf20b44c">2.1.28. H3CSH</a></li>
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<li><a href="#org68f7714">2.1.29. HCl</a></li>
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<li><a href="#org6797a7d">2.1.30. HCN</a></li>
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<li><a href="#org8efb605">2.1.31. HCO</a></li>
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<li><a href="#org4e6088e">2.1.32. HF</a></li>
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<li><a href="#orgb11a07f">2.1.33. HOCl</a></li>
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<li><a href="#org5d6a285">2.1.34. H</a></li>
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<li><a href="#org5d53451">2.1.35. Li2</a></li>
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<li><a href="#orgbfb769c">2.1.36. LiF</a></li>
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<li><a href="#org0b7c6b6">2.1.37. LiH</a></li>
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<li><a href="#org128fe62">2.1.38. Li</a></li>
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<li><a href="#orgc468c08">2.1.39. N2H4</a></li>
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<li><a href="#org8253c21">2.1.40. N2</a></li>
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<li><a href="#org5a29779">2.1.41. Na2</a></li>
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<li><a href="#orgd39475c">2.1.42. NaCl</a></li>
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<li><a href="#org1973731">2.1.43. Na</a></li>
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<li><a href="#orgbf6a0c4">2.1.44. NH2</a></li>
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<li><a href="#org4065105">2.1.45. NH3</a></li>
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<li><a href="#org7c012a8">2.1.46. NH</a></li>
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<li><a href="#org070d8e3">2.1.47. NO</a></li>
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<li><a href="#org6868204">2.1.48. N</a></li>
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<li><a href="#org1b689be">2.1.49. O2</a></li>
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<li><a href="#org9c0e652">2.1.50. OH</a></li>
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<li><a href="#org216c3d9">2.1.51. O</a></li>
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<li><a href="#orgc6a23e9">2.1.52. P2</a></li>
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<li><a href="#org027e6f2">2.1.53. PH2</a></li>
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<li><a href="#org7b03075">2.1.54. PH3</a></li>
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<li><a href="#orgd75b54e">2.1.55. P</a></li>
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<li><a href="#orgba44aa9">2.1.56. S2</a></li>
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<li><a href="#orgee9a281">2.1.57. Si2H6</a></li>
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<li><a href="#org425d687">2.1.58. Si2</a></li>
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<li><a href="#org78d78dc">2.1.59. SiH2<sub>1A1</sub></a></li>
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<li><a href="#org44a361a">2.1.60. SiH2<sub>3B1</sub></a></li>
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<li><a href="#orgab19647">2.1.61. SiH3</a></li>
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<li><a href="#orgd692848">2.1.62. SiH4</a></li>
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<li><a href="#orgfe01790">2.1.63. SiO</a></li>
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<li><a href="#orgc22bede">2.1.64. Si</a></li>
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<li><a href="#org507d5ff">2.1.65. SO2</a></li>
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<li><a href="#org982081e">2.1.66. SO</a></li>
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<li><a href="#orgeaf749a">2.1.67. S</a></li>
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</ul>
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</li>
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<li><a href="#orgdf75577">2.2. Basis sets</a>
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<ul>
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<li><a href="#orgbcb55f8">2.2.1. VDZ-BFD</a></li>
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<li><a href="#orga3324c6">2.2.2. VTZ-BFD</a></li>
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<li><a href="#orgdbfbfc9">2.2.3. VQZ-BFD</a></li>
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</ul>
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</li>
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<li><a href="#orgf61bfb5">2.3. Pseudopotentials</a>
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<ul>
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<li><a href="#org496f1c4">2.3.1. H</a></li>
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<li><a href="#org40ec9a2">2.3.2. Li</a></li>
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<li><a href="#org2b6deb5">2.3.3. Be</a></li>
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<li><a href="#org08c816d">2.3.4. C</a></li>
|
|
<li><a href="#org722a5d7">2.3.5. N</a></li>
|
|
<li><a href="#org2a6c094">2.3.6. O</a></li>
|
|
<li><a href="#org2f0887e">2.3.7. F</a></li>
|
|
<li><a href="#orgff16a2a">2.3.8. Na</a></li>
|
|
<li><a href="#orgb8eb532">2.3.9. Si</a></li>
|
|
<li><a href="#org90ed7b7">2.3.10. P</a></li>
|
|
<li><a href="#org9205c29">2.3.11. S</a></li>
|
|
<li><a href="#org832f457">2.3.12. Cl</a></li>
|
|
</ul>
|
|
</li>
|
|
<li><a href="#orge37c503">2.4. Python functions to compute MAE, MSE and RMSE</a></li>
|
|
<li><a href="#org12380a7">2.5. VDZ-BFD</a>
|
|
<ul>
|
|
<li><a href="#orgc4310e2">2.5.1. CCSD(T)</a></li>
|
|
<li><a href="#org56258b3">2.5.2. DFT</a></li>
|
|
<li><a href="#org702c531">2.5.3. \(\mu=0\)</a></li>
|
|
<li><a href="#org41558f0">2.5.4. \(\mu=1/4\)</a></li>
|
|
<li><a href="#org61de5b5">2.5.5. \(\mu=1/2\)</a></li>
|
|
<li><a href="#org57393f5">2.5.6. \(\mu=1\)</a></li>
|
|
<li><a href="#org9d508a0">2.5.7. \(\mu=2\)</a></li>
|
|
<li><a href="#org98aab93">2.5.8. \(\mu=5\)</a></li>
|
|
<li><a href="#orgfba97da">2.5.9. FCI</a></li>
|
|
<li><a href="#org4109813">2.5.10. Optimal mu</a></li>
|
|
</ul>
|
|
</li>
|
|
<li><a href="#orga822c16">2.6. VTZ-BFD</a>
|
|
<ul>
|
|
<li><a href="#orgc2f106a">2.6.1. CCSD(T)</a></li>
|
|
<li><a href="#org5f568d8">2.6.2. DFT</a></li>
|
|
<li><a href="#org6dafa17">2.6.3. \(\mu=0\)</a></li>
|
|
<li><a href="#org67ff54f">2.6.4. \(\mu=1/4\)</a></li>
|
|
<li><a href="#orge4e8cbc">2.6.5. \(\mu=1/2\)</a></li>
|
|
<li><a href="#org824c59e">2.6.6. \(\mu=1\)</a></li>
|
|
<li><a href="#orga842585">2.6.7. FCI</a></li>
|
|
</ul>
|
|
</li>
|
|
<li><a href="#org7189073">2.7. VQZ-BFD</a>
|
|
<ul>
|
|
<li><a href="#orgd0ee5c6">2.7.1. CCSD(T)</a></li>
|
|
<li><a href="#org4046e28">2.7.2. DFT</a></li>
|
|
<li><a href="#org342aeed">2.7.3. \(\mu=0\)</a></li>
|
|
<li><a href="#orgb2aa773">2.7.4. \(\mu=1/4\)</a></li>
|
|
<li><a href="#org3738ab3">2.7.5. \(\mu=1/2\)</a></li>
|
|
<li><a href="#org887d776">2.7.6. FCI</a></li>
|
|
</ul>
|
|
</li>
|
|
<li><a href="#org0c984bf">2.8. Python code to export Data in csv format</a></li>
|
|
</ul>
|
|
</li>
|
|
<li><a href="#org2e12f49">3. Data for plots</a>
|
|
<ul>
|
|
<li><a href="#orgd890286">3.1. Initialize R packages</a></li>
|
|
<li><a href="#orgaa72498">3.2. Read csv</a></li>
|
|
<li><a href="#org0dc507f">3.3. Figure 2 (H<sub>2</sub>O)</a></li>
|
|
<li><a href="#orgb91623b">3.4. Comparision with Jastrow optimized wf</a>
|
|
<ul>
|
|
<li><a href="#orgab00330">3.4.1. Overlap</a></li>
|
|
<li><a href="#orgc879cde">3.4.2. DMC energies</a></li>
|
|
</ul>
|
|
</li>
|
|
<li><a href="#org79802c7">3.5. On-top pair density</a></li>
|
|
<li><a href="#orgc79daf9">3.6. One-body density</a></li>
|
|
<li><a href="#org66fae34">3.7. Optimal mu</a></li>
|
|
<li><a href="#orgf269e8e">3.8. Figure MAD DZ TZ QZ</a></li>
|
|
<li><a href="#orgdce1c0a">3.9. Figure Ndet DZ TZ QZ</a></li>
|
|
</ul>
|
|
</li>
|
|
</ul>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7e7873c" class="outline-2">
|
|
<h2 id="org7e7873c"><span class="section-number-2">1</span> Links to the codes</h2>
|
|
<div class="outline-text-2" id="text-1">
|
|
<ul class="org-ul">
|
|
<li>Quantum Package : <a href="https://github.com/QuantumPackage/qp2">https://github.com/QuantumPackage/qp2</a></li>
|
|
<li>RS-DFT Plug-in : <a href="https://github.com/eginer/qp_plugins_lct">https://github.com/eginer/qp_plugins_lct</a></li>
|
|
<li>QMC=Chem : <a href="https://gitlab.com/scemama/qmcchem">https://gitlab.com/scemama/qmcchem</a></li>
|
|
</ul>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb1e460c" class="outline-2">
|
|
<h2 id="orgb1e460c"><span class="section-number-2">2</span> Gaussian-1 set calculations</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
</div>
|
|
<div id="outline-container-org8dd9b72" class="outline-3">
|
|
<h3 id="org8dd9b72"><span class="section-number-3">2.1</span> Geometries</h3>
|
|
<div class="outline-text-3" id="text-2-1">
|
|
<p>
|
|
Geometries are given in Angstrom, and taken from the NIST
|
|
"Computational Chemistry Comparison and Benchmark DataBase"
|
|
<a href="http://cccbdb.nist.gov/">http://cccbdb.nist.gov/</a>
|
|
</p>
|
|
</div>
|
|
<div id="outline-container-orge554f5e" class="outline-4">
|
|
<h4 id="orge554f5e"><span class="section-number-4">2.1.1</span> BeH</h4>
|
|
<div class="outline-text-4" id="text-2-1-1">
|
|
<pre class="example">
|
|
2
|
|
BeH Mult: 2 symmetry: 5
|
|
Be 0.0 0.0 0.0
|
|
H 0.0 0.0 1.3426
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org6ae1735" class="outline-4">
|
|
<h4 id="org6ae1735"><span class="section-number-4">2.1.2</span> Be</h4>
|
|
<div class="outline-text-4" id="text-2-1-2">
|
|
<pre class="example">
|
|
1
|
|
Be Mult: 1 symmetry: 4
|
|
Be 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5d00f93" class="outline-4">
|
|
<h4 id="org5d00f93"><span class="section-number-4">2.1.3</span> C2H2</h4>
|
|
<div class="outline-text-4" id="text-2-1-3">
|
|
<pre class="example">
|
|
4
|
|
C2H2 Mult: 1 symmetry: 14
|
|
C 0.0 0.0 0.6013
|
|
C 0.0 0.0 -0.6013
|
|
H 0.0 0.0 1.6644
|
|
H 0.0 0.0 -1.6644
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org87633dd" class="outline-4">
|
|
<h4 id="org87633dd"><span class="section-number-4">2.1.4</span> C2H4</h4>
|
|
<div class="outline-text-4" id="text-2-1-4">
|
|
<pre class="example">
|
|
6
|
|
C2H4 Mult: 1 symmetry: 16
|
|
C 0.0 0.0 0.6695
|
|
C 0.0 0.0 -0.6695
|
|
H 0.0 0.9289 1.2321
|
|
H 0.0 -0.9289 1.2321
|
|
H 0.0 0.9289 -1.2321
|
|
H 0.0 -0.9289 -1.2321
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd783ef9" class="outline-4">
|
|
<h4 id="orgd783ef9"><span class="section-number-4">2.1.5</span> C2H6</h4>
|
|
<div class="outline-text-4" id="text-2-1-5">
|
|
<pre class="example">
|
|
8
|
|
C2H6 Mult: 1 symmetry: 18
|
|
C 0.0 0.0 0.768
|
|
C 0.0 0.0 -0.768
|
|
H -1.0192 0.0 1.1573
|
|
H 0.5096 0.8826 1.1573
|
|
H 0.5096 -0.8826 1.1573
|
|
H 1.0192 0.0 -1.1573
|
|
H -0.5096 -0.8826 -1.1573
|
|
H -0.5096 0.8826 -1.1573
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgaa0a180" class="outline-4">
|
|
<h4 id="orgaa0a180"><span class="section-number-4">2.1.6</span> CH2<sub>1A1</sub></h4>
|
|
<div class="outline-text-4" id="text-2-1-6">
|
|
<pre class="example">
|
|
3
|
|
CH2_1A1 Mult: 1 symmetry: 8
|
|
C 0.0 0.0 0.1734
|
|
H 0.0 0.8623 -0.5202
|
|
H 0.0 -0.8623 -0.5202
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9905e34" class="outline-4">
|
|
<h4 id="org9905e34"><span class="section-number-4">2.1.7</span> CH2<sub>3B1</sub></h4>
|
|
<div class="outline-text-4" id="text-2-1-7">
|
|
<pre class="example">
|
|
3
|
|
CH2_3B1 Mult: 3 symmetry: 8
|
|
C 0.0 0.0 0.1027
|
|
H 0.0 1.0042 -0.3081
|
|
H 0.0 -1.0042 -0.3081
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org42a0c0c" class="outline-4">
|
|
<h4 id="org42a0c0c"><span class="section-number-4">2.1.8</span> CH3Cl</h4>
|
|
<div class="outline-text-4" id="text-2-1-8">
|
|
<pre class="example">
|
|
5
|
|
CH3Cl Mult: 1 symmetry: 26
|
|
C 0.0 0.0 0.0
|
|
Cl 0.0 0.0 1.781
|
|
H 1.0424 0.0 -0.3901
|
|
H -0.5212 0.9027 -0.3901
|
|
H -0.5212 -0.9027 -0.3901
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf6c54fb" class="outline-4">
|
|
<h4 id="orgf6c54fb"><span class="section-number-4">2.1.9</span> CH3</h4>
|
|
<div class="outline-text-4" id="text-2-1-9">
|
|
<pre class="example">
|
|
4
|
|
CH3 Mult: 2 symmetry: 9
|
|
C 0.0 0.0 0.0
|
|
H 1.079 0.0 0.0
|
|
H -0.5395 -0.9344 0.0
|
|
H -0.5395 0.9344 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8d316d9" class="outline-4">
|
|
<h4 id="org8d316d9"><span class="section-number-4">2.1.10</span> CH4</h4>
|
|
<div class="outline-text-4" id="text-2-1-10">
|
|
<pre class="example">
|
|
5
|
|
CH4 Mult: 1 symmetry: 10
|
|
C 0.0 0.0 0.0
|
|
H 0.6276 0.6276 0.6276
|
|
H 0.6276 -0.6276 -0.6276
|
|
H -0.6276 0.6276 -0.6276
|
|
H -0.6276 -0.6276 0.6276
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org99bb78a" class="outline-4">
|
|
<h4 id="org99bb78a"><span class="section-number-4">2.1.11</span> CH</h4>
|
|
<div class="outline-text-4" id="text-2-1-11">
|
|
<pre class="example">
|
|
2
|
|
CH Mult: 2 symmetry: 7
|
|
C 0.0 0.0 0.0
|
|
H 0.0 0.0 1.1199
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgccb6755" class="outline-4">
|
|
<h4 id="orgccb6755"><span class="section-number-4">2.1.12</span> Cl2</h4>
|
|
<div class="outline-text-4" id="text-2-1-12">
|
|
<pre class="example">
|
|
2
|
|
Cl2 Mult: 1 symmetry: 34
|
|
Cl 0.0 0.0 0.0
|
|
Cl 0.0 0.0 1.9879
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5b502ff" class="outline-4">
|
|
<h4 id="org5b502ff"><span class="section-number-4">2.1.13</span> ClF</h4>
|
|
<div class="outline-text-4" id="text-2-1-13">
|
|
<pre class="example">
|
|
2
|
|
ClF Mult: 1 symmetry: 26
|
|
Cl 0.0 0.0 1.6283
|
|
F 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd1e7b62" class="outline-4">
|
|
<h4 id="orgd1e7b62"><span class="section-number-4">2.1.14</span> ClO</h4>
|
|
<div class="outline-text-4" id="text-2-1-14">
|
|
<pre class="example">
|
|
2
|
|
ClO Mult: 2 symmetry: 25
|
|
Cl 0.0 0.0 1.5696
|
|
O 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfc75ab3" class="outline-4">
|
|
<h4 id="orgfc75ab3"><span class="section-number-4">2.1.15</span> Cl</h4>
|
|
<div class="outline-text-4" id="text-2-1-15">
|
|
<pre class="example">
|
|
1
|
|
Cl Mult: 2 symmetry: 17
|
|
Cl 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge89369a" class="outline-4">
|
|
<h4 id="orge89369a"><span class="section-number-4">2.1.16</span> CN</h4>
|
|
<div class="outline-text-4" id="text-2-1-16">
|
|
<pre class="example">
|
|
2
|
|
CN Mult: 2 symmetry: 13
|
|
C 0.0 0.0 0.0
|
|
N 0.0 0.0 1.1718
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb488d1e" class="outline-4">
|
|
<h4 id="orgb488d1e"><span class="section-number-4">2.1.17</span> CO2</h4>
|
|
<div class="outline-text-4" id="text-2-1-17">
|
|
<pre class="example">
|
|
3
|
|
CO2 Mult: 1 symmetry: 22
|
|
C 0.0 0.0 0.0
|
|
O 0.0 0.0 1.1621
|
|
O 0.0 0.0 -1.1621
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org822b9e9" class="outline-4">
|
|
<h4 id="org822b9e9"><span class="section-number-4">2.1.18</span> CO</h4>
|
|
<div class="outline-text-4" id="text-2-1-18">
|
|
<pre class="example">
|
|
2
|
|
CO Mult: 1 symmetry: 14
|
|
C 0.0 0.0 0.0
|
|
O 0.0 0.0 1.1282
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgcb2b36f" class="outline-4">
|
|
<h4 id="orgcb2b36f"><span class="section-number-4">2.1.19</span> CS</h4>
|
|
<div class="outline-text-4" id="text-2-1-19">
|
|
<pre class="example">
|
|
2
|
|
CS Mult: 1 symmetry: 22
|
|
C 0.0 0.0 0.0
|
|
S 0.0 0.0 1.5349
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge3f84d6" class="outline-4">
|
|
<h4 id="orge3f84d6"><span class="section-number-4">2.1.20</span> C</h4>
|
|
<div class="outline-text-4" id="text-2-1-20">
|
|
<pre class="example">
|
|
1
|
|
C Mult: 3 symmetry: 6
|
|
C 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org31b4060" class="outline-4">
|
|
<h4 id="org31b4060"><span class="section-number-4">2.1.21</span> F2</h4>
|
|
<div class="outline-text-4" id="text-2-1-21">
|
|
<pre class="example">
|
|
2
|
|
F2 Mult: 1 symmetry: 18
|
|
F 0.0 0.0 0.0
|
|
F 0.0 0.0 1.4119
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org99b21cc" class="outline-4">
|
|
<h4 id="org99b21cc"><span class="section-number-4">2.1.22</span> F</h4>
|
|
<div class="outline-text-4" id="text-2-1-22">
|
|
<pre class="example">
|
|
1
|
|
F Mult: 2 symmetry: 9
|
|
F 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org887a6c1" class="outline-4">
|
|
<h4 id="org887a6c1"><span class="section-number-4">2.1.23</span> H2CO</h4>
|
|
<div class="outline-text-4" id="text-2-1-23">
|
|
<pre class="example">
|
|
4
|
|
H2CO Mult: 1 symmetry: 16
|
|
C 0.0 0.0 0.0
|
|
H 0.0 0.9429 -0.5876
|
|
H 0.0 -0.9429 -0.5876
|
|
O 0.0 0.0 1.205
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5845958" class="outline-4">
|
|
<h4 id="org5845958"><span class="section-number-4">2.1.24</span> H2O2</h4>
|
|
<div class="outline-text-4" id="text-2-1-24">
|
|
<pre class="example">
|
|
4
|
|
H2O2 Mult: 1 symmetry: 18
|
|
H 0.819 0.817 0.422
|
|
H -0.819 -0.817 0.422
|
|
O 0.0 0.7375 -0.0528
|
|
O 0.0 -0.7375 -0.0528
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2c0b16f" class="outline-4">
|
|
<h4 id="org2c0b16f"><span class="section-number-4">2.1.25</span> H2O</h4>
|
|
<div class="outline-text-4" id="text-2-1-25">
|
|
<pre class="example">
|
|
3
|
|
H2O Mult: 1 symmetry: 10
|
|
H 0.0 0.7572 -0.4692
|
|
H 0.0 -0.7572 -0.4692
|
|
O 0.0 0.0 0.1173
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2f3861e" class="outline-4">
|
|
<h4 id="org2f3861e"><span class="section-number-4">2.1.26</span> H2S</h4>
|
|
<div class="outline-text-4" id="text-2-1-26">
|
|
<pre class="example">
|
|
3
|
|
H2S Mult: 1 symmetry: 18
|
|
H 0.0 0.9569 0.9208
|
|
H 0.0 -0.9569 0.9208
|
|
S 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge5629d7" class="outline-4">
|
|
<h4 id="orge5629d7"><span class="section-number-4">2.1.27</span> H3COH</h4>
|
|
<div class="outline-text-4" id="text-2-1-27">
|
|
<pre class="example">
|
|
6
|
|
H3COH Mult: 1 symmetry: 18
|
|
C -0.0503 0.6685 0.0
|
|
H -1.0807 1.0417 0.0
|
|
H 0.465 1.0417 0.8924
|
|
H 0.465 1.0417 -0.8924
|
|
H 0.8544 -1.0677 0.0
|
|
O -0.0503 -0.7585 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf20b44c" class="outline-4">
|
|
<h4 id="orgf20b44c"><span class="section-number-4">2.1.28</span> H3CSH</h4>
|
|
<div class="outline-text-4" id="text-2-1-28">
|
|
<pre class="example">
|
|
6
|
|
H3CSH Mult: 1 symmetry: 26
|
|
C -0.85 -0.0344 -0.2
|
|
H 1.4219 0.5781 0.425
|
|
H -0.9406 0.8688 -0.8219
|
|
H -1.4219 -0.8688 -0.6469
|
|
H -1.2031 0.1656 0.8219
|
|
S 0.9 -0.5125 -0.1219
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org68f7714" class="outline-4">
|
|
<h4 id="org68f7714"><span class="section-number-4">2.1.29</span> HCl</h4>
|
|
<div class="outline-text-4" id="text-2-1-29">
|
|
<pre class="example">
|
|
2
|
|
HCl Mult: 1 symmetry: 18
|
|
Cl 0.0 0.0 0.0
|
|
H 0.0 0.0 1.2746
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org6797a7d" class="outline-4">
|
|
<h4 id="org6797a7d"><span class="section-number-4">2.1.30</span> HCN</h4>
|
|
<div class="outline-text-4" id="text-2-1-30">
|
|
<pre class="example">
|
|
3
|
|
HCN Mult: 1 symmetry: 14
|
|
C 0.0 0.0 0.0
|
|
H 0.0 0.0 1.064
|
|
N 0.0 0.0 -1.156
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8efb605" class="outline-4">
|
|
<h4 id="org8efb605"><span class="section-number-4">2.1.31</span> HCO</h4>
|
|
<div class="outline-text-4" id="text-2-1-31">
|
|
<pre class="example">
|
|
3
|
|
HCO Mult: 2 symmetry: 15
|
|
C 0.0 0.0 0.0
|
|
H 1.08 0.0 0.0
|
|
O -0.5899 1.0427 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org4e6088e" class="outline-4">
|
|
<h4 id="org4e6088e"><span class="section-number-4">2.1.32</span> HF</h4>
|
|
<div class="outline-text-4" id="text-2-1-32">
|
|
<pre class="example">
|
|
2
|
|
HF Mult: 1 symmetry: 10
|
|
F 0.0 0.0 0.0
|
|
H 0.0 0.0 0.9168
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb11a07f" class="outline-4">
|
|
<h4 id="orgb11a07f"><span class="section-number-4">2.1.33</span> HOCl</h4>
|
|
<div class="outline-text-4" id="text-2-1-33">
|
|
<pre class="example">
|
|
3
|
|
HOCl Mult: 1 symmetry: 26
|
|
Cl 0.0362 -0.5927 0.0
|
|
H -0.9048 1.3042 0.0
|
|
O 0.0362 1.0964 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5d6a285" class="outline-4">
|
|
<h4 id="org5d6a285"><span class="section-number-4">2.1.34</span> H</h4>
|
|
<div class="outline-text-4" id="text-2-1-34">
|
|
<pre class="example">
|
|
1
|
|
H Mult: 2 symmetry: 1
|
|
H 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5d53451" class="outline-4">
|
|
<h4 id="org5d53451"><span class="section-number-4">2.1.35</span> Li2</h4>
|
|
<div class="outline-text-4" id="text-2-1-35">
|
|
<pre class="example">
|
|
2
|
|
Li2 Mult: 1 symmetry: 6
|
|
Li 0.0 0.0 0.0
|
|
Li 0.0 0.0 2.673
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbfb769c" class="outline-4">
|
|
<h4 id="orgbfb769c"><span class="section-number-4">2.1.36</span> LiF</h4>
|
|
<div class="outline-text-4" id="text-2-1-36">
|
|
<pre class="example">
|
|
2
|
|
LiF Mult: 1 symmetry: 12
|
|
F 0.0 0.0 0.0
|
|
Li 0.0 0.0 1.5639
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0b7c6b6" class="outline-4">
|
|
<h4 id="org0b7c6b6"><span class="section-number-4">2.1.37</span> LiH</h4>
|
|
<div class="outline-text-4" id="text-2-1-37">
|
|
<pre class="example">
|
|
2
|
|
LiH Mult: 1 symmetry: 4
|
|
H 0.0 0.0 1.5949
|
|
Li 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org128fe62" class="outline-4">
|
|
<h4 id="org128fe62"><span class="section-number-4">2.1.38</span> Li</h4>
|
|
<div class="outline-text-4" id="text-2-1-38">
|
|
<pre class="example">
|
|
1
|
|
Li Mult: 2 symmetry: 3
|
|
Li 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc468c08" class="outline-4">
|
|
<h4 id="orgc468c08"><span class="section-number-4">2.1.39</span> N2H4</h4>
|
|
<div class="outline-text-4" id="text-2-1-39">
|
|
<pre class="example">
|
|
6
|
|
N2H4 Mult: 1 symmetry: 18
|
|
H -0.447 1.0031 0.7562
|
|
H 0.447 -1.0031 0.7562
|
|
H 0.9663 1.0031 0.0301
|
|
H -0.9663 -1.0031 0.0301
|
|
N 0.0 0.723 -0.1123
|
|
N 0.0 -0.723 -0.1123
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8253c21" class="outline-4">
|
|
<h4 id="org8253c21"><span class="section-number-4">2.1.40</span> N2</h4>
|
|
<div class="outline-text-4" id="text-2-1-40">
|
|
<pre class="example">
|
|
2
|
|
N2 Mult: 1 symmetry: 14
|
|
N 0.0 0.0 0.5488
|
|
N 0.0 0.0 -0.5488
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5a29779" class="outline-4">
|
|
<h4 id="org5a29779"><span class="section-number-4">2.1.41</span> Na2</h4>
|
|
<div class="outline-text-4" id="text-2-1-41">
|
|
<pre class="example">
|
|
2
|
|
Na2 Mult: 1 symmetry: 22
|
|
Na 0.0 0.0 0.0
|
|
Na 0.0 0.0 3.0789
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd39475c" class="outline-4">
|
|
<h4 id="orgd39475c"><span class="section-number-4">2.1.42</span> NaCl</h4>
|
|
<div class="outline-text-4" id="text-2-1-42">
|
|
<pre class="example">
|
|
2
|
|
NaCl Mult: 1 symmetry: 28
|
|
Cl 0.0 0.0 2.3608
|
|
Na 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1973731" class="outline-4">
|
|
<h4 id="org1973731"><span class="section-number-4">2.1.43</span> Na</h4>
|
|
<div class="outline-text-4" id="text-2-1-43">
|
|
<pre class="example">
|
|
1
|
|
Na Mult: 2 symmetry: 11
|
|
Na 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbf6a0c4" class="outline-4">
|
|
<h4 id="orgbf6a0c4"><span class="section-number-4">2.1.44</span> NH2</h4>
|
|
<div class="outline-text-4" id="text-2-1-44">
|
|
<pre class="example">
|
|
3
|
|
NH2 Mult: 2 symmetry: 9
|
|
H 0.0 0.8036 0.6347
|
|
H 0.0 -0.8036 0.6347
|
|
N 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org4065105" class="outline-4">
|
|
<h4 id="org4065105"><span class="section-number-4">2.1.45</span> NH3</h4>
|
|
<div class="outline-text-4" id="text-2-1-45">
|
|
<pre class="example">
|
|
4
|
|
NH3 Mult: 1 symmetry: 10
|
|
H 0.0 -0.9377 -0.3816
|
|
H 0.8121 0.4689 -0.3816
|
|
H -0.8121 0.4689 -0.3816
|
|
N 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7c012a8" class="outline-4">
|
|
<h4 id="org7c012a8"><span class="section-number-4">2.1.46</span> NH</h4>
|
|
<div class="outline-text-4" id="text-2-1-46">
|
|
<pre class="example">
|
|
2
|
|
NH Mult: 3 symmetry: 8
|
|
H 0.0 0.0 1.0362
|
|
N 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org070d8e3" class="outline-4">
|
|
<h4 id="org070d8e3"><span class="section-number-4">2.1.47</span> NO</h4>
|
|
<div class="outline-text-4" id="text-2-1-47">
|
|
<pre class="example">
|
|
2
|
|
NO Mult: 2 symmetry: 15
|
|
N 0.0 0.0 1.1508
|
|
O 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org6868204" class="outline-4">
|
|
<h4 id="org6868204"><span class="section-number-4">2.1.48</span> N</h4>
|
|
<div class="outline-text-4" id="text-2-1-48">
|
|
<pre class="example">
|
|
1
|
|
N Mult: 4 symmetry: 7
|
|
N 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1b689be" class="outline-4">
|
|
<h4 id="org1b689be"><span class="section-number-4">2.1.49</span> O2</h4>
|
|
<div class="outline-text-4" id="text-2-1-49">
|
|
<pre class="example">
|
|
2
|
|
O2 Mult: 3 symmetry: 16
|
|
O 0.0 0.0 0.0
|
|
O 0.0 0.0 1.2075
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9c0e652" class="outline-4">
|
|
<h4 id="org9c0e652"><span class="section-number-4">2.1.50</span> OH</h4>
|
|
<div class="outline-text-4" id="text-2-1-50">
|
|
<pre class="example">
|
|
2
|
|
OH Mult: 2 symmetry: 9
|
|
H 0.0 0.0 0.9697
|
|
O 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org216c3d9" class="outline-4">
|
|
<h4 id="org216c3d9"><span class="section-number-4">2.1.51</span> O</h4>
|
|
<div class="outline-text-4" id="text-2-1-51">
|
|
<pre class="example">
|
|
1
|
|
O Mult: 3 symmetry: 8
|
|
O 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc6a23e9" class="outline-4">
|
|
<h4 id="orgc6a23e9"><span class="section-number-4">2.1.52</span> P2</h4>
|
|
<div class="outline-text-4" id="text-2-1-52">
|
|
<pre class="example">
|
|
2
|
|
P2 Mult: 1 symmetry: 30
|
|
P 0.0 0.0 0.0
|
|
P 0.0 0.0 1.8934
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org027e6f2" class="outline-4">
|
|
<h4 id="org027e6f2"><span class="section-number-4">2.1.53</span> PH2</h4>
|
|
<div class="outline-text-4" id="text-2-1-53">
|
|
<pre class="example">
|
|
3
|
|
PH2 Mult: 2 symmetry: 17
|
|
H 0.0 1.0229 0.9964
|
|
H 0.0 -1.0229 0.9964
|
|
P 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7b03075" class="outline-4">
|
|
<h4 id="org7b03075"><span class="section-number-4">2.1.54</span> PH3</h4>
|
|
<div class="outline-text-4" id="text-2-1-54">
|
|
<pre class="example">
|
|
4
|
|
PH3 Mult: 1 symmetry: 18
|
|
H 0.0 -1.1932 -0.7717
|
|
H 1.0333 0.5966 -0.7717
|
|
H -1.0333 0.5966 -0.7717
|
|
P 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd75b54e" class="outline-4">
|
|
<h4 id="orgd75b54e"><span class="section-number-4">2.1.55</span> P</h4>
|
|
<div class="outline-text-4" id="text-2-1-55">
|
|
<pre class="example">
|
|
1
|
|
P Mult: 4
|
|
P 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgba44aa9" class="outline-4">
|
|
<h4 id="orgba44aa9"><span class="section-number-4">2.1.56</span> S2</h4>
|
|
<div class="outline-text-4" id="text-2-1-56">
|
|
<pre class="example">
|
|
2
|
|
S2 Mult: 3
|
|
S 0.0 0.0 0.0
|
|
S 0.0 0.0 1.8892
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgee9a281" class="outline-4">
|
|
<h4 id="orgee9a281"><span class="section-number-4">2.1.57</span> Si2H6</h4>
|
|
<div class="outline-text-4" id="text-2-1-57">
|
|
<pre class="example">
|
|
8
|
|
Si2H6 Mult: 1
|
|
H 0.0 1.3865 1.6483
|
|
H -1.2008 -0.6933 1.6483
|
|
H 1.2008 -0.6933 1.6483
|
|
H 0.0 -1.3865 -1.6483
|
|
H -1.2008 0.6933 -1.6483
|
|
H 1.2008 0.6933 -1.6483
|
|
Si 0.0 0.0 1.16
|
|
Si 0.0 0.0 -1.16
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org425d687" class="outline-4">
|
|
<h4 id="org425d687"><span class="section-number-4">2.1.58</span> Si2</h4>
|
|
<div class="outline-text-4" id="text-2-1-58">
|
|
<pre class="example">
|
|
2
|
|
Si2 Mult: 3
|
|
Si 0.0 0.0 0.0
|
|
Si 0.0 0.0 2.246
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org78d78dc" class="outline-4">
|
|
<h4 id="org78d78dc"><span class="section-number-4">2.1.59</span> SiH2<sub>1A1</sub></h4>
|
|
<div class="outline-text-4" id="text-2-1-59">
|
|
<pre class="example">
|
|
3
|
|
SiH2_1A1 Mult: 1
|
|
H 0.0 0.0 -1.5141
|
|
H 0.0 1.5132 0.0528
|
|
Si 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org44a361a" class="outline-4">
|
|
<h4 id="org44a361a"><span class="section-number-4">2.1.60</span> SiH2<sub>3B1</sub></h4>
|
|
<div class="outline-text-4" id="text-2-1-60">
|
|
<pre class="example">
|
|
3
|
|
SiH2_3B1 Mult: 3
|
|
H 0.0 1.273174 -0.665412
|
|
H 0.0 -1.273174 -0.665412
|
|
Si 0.0 0.0 0.095059
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgab19647" class="outline-4">
|
|
<h4 id="orgab19647"><span class="section-number-4">2.1.61</span> SiH3</h4>
|
|
<div class="outline-text-4" id="text-2-1-61">
|
|
<pre class="example">
|
|
4
|
|
SiH3 Mult: 2
|
|
H 0.0 1.3928 -0.382
|
|
H 1.2062 -0.6964 -0.382
|
|
H -1.2062 -0.6964 -0.382
|
|
Si 0.0 0.0 0.0819
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd692848" class="outline-4">
|
|
<h4 id="orgd692848"><span class="section-number-4">2.1.62</span> SiH4</h4>
|
|
<div class="outline-text-4" id="text-2-1-62">
|
|
<pre class="example">
|
|
5
|
|
SiH4 Mult: 1
|
|
H 0.8544 0.8544 0.8544
|
|
H -0.8544 -0.8544 0.8544
|
|
H -0.8544 0.8544 -0.8544
|
|
H 0.8544 -0.8544 -0.8544
|
|
Si 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfe01790" class="outline-4">
|
|
<h4 id="orgfe01790"><span class="section-number-4">2.1.63</span> SiO</h4>
|
|
<div class="outline-text-4" id="text-2-1-63">
|
|
<pre class="example">
|
|
2
|
|
SiO Mult: 1
|
|
O 0.0 0.0 1.5097
|
|
Si 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc22bede" class="outline-4">
|
|
<h4 id="orgc22bede"><span class="section-number-4">2.1.64</span> Si</h4>
|
|
<div class="outline-text-4" id="text-2-1-64">
|
|
<pre class="example">
|
|
1
|
|
Si Mult: 3
|
|
Si 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org507d5ff" class="outline-4">
|
|
<h4 id="org507d5ff"><span class="section-number-4">2.1.65</span> SO2</h4>
|
|
<div class="outline-text-4" id="text-2-1-65">
|
|
<pre class="example">
|
|
3
|
|
SO2 Mult: 1
|
|
O 0.0 1.2371 0.7215
|
|
O 0.0 -1.2371 0.7215
|
|
S 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org982081e" class="outline-4">
|
|
<h4 id="org982081e"><span class="section-number-4">2.1.66</span> SO</h4>
|
|
<div class="outline-text-4" id="text-2-1-66">
|
|
<pre class="example">
|
|
2
|
|
SO Mult: 3
|
|
O 0.0 0.0 1.4811
|
|
S 0.0 0.0 0.0
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgeaf749a" class="outline-4">
|
|
<h4 id="orgeaf749a"><span class="section-number-4">2.1.67</span> S</h4>
|
|
<div class="outline-text-4" id="text-2-1-67">
|
|
<pre class="example">
|
|
1
|
|
S Mult: 3
|
|
S 0.0 0.0 0.0
|
|
</pre>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-shell"><span style="color: #a020f0;">for</span> i<span style="color: #a020f0;"> in</span> ~/G2/XYZ/*.xyz
|
|
<span style="color: #a020f0;">do</span>
|
|
<span style="color: #483d8b;">printf</span> <span style="color: #8b2252;">"*** $(</span><span style="color: #ff00ff;">basename</span><span style="color: #8b2252;"> $i)\n#+begin_example\n$(</span><span style="color: #ff00ff;">cat</span><span style="color: #8b2252;"> $i)\n#+end_example\n\n"</span>
|
|
<span style="color: #a020f0;">done</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgdf75577" class="outline-3">
|
|
<h3 id="orgdf75577"><span class="section-number-3">2.2</span> Basis sets</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
<p>
|
|
Taken from <a href="http://www.burkatzki.com/pseudos/index.2.html">http://www.burkatzki.com/pseudos/index.2.html</a>
|
|
</p>
|
|
</div>
|
|
<div id="outline-container-orgbcb55f8" class="outline-4">
|
|
<h4 id="orgbcb55f8"><span class="section-number-4">2.2.1</span> VDZ-BFD</h4>
|
|
<div class="outline-text-4" id="text-2-2-1">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org22399a2"></a>H<br />
|
|
<div class="outline-text-5" id="text-2-2-1-1">
|
|
<pre class="example">
|
|
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
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orge189423"></a>Li<br />
|
|
<div class="outline-text-5" id="text-2-2-1-2">
|
|
<pre class="example">
|
|
LITHIUM
|
|
S 9
|
|
1 0.010125 0.007841
|
|
2 0.023437 0.258118
|
|
3 0.054251 0.423307
|
|
4 0.125581 0.167825
|
|
5 0.290697 -0.068332
|
|
6 0.672909 -0.119269
|
|
7 1.557659 0.007736
|
|
8 3.605689 0.003630
|
|
9 8.346494 -0.000646
|
|
S 1
|
|
1 0.103721 1.000000
|
|
P 9
|
|
1 0.018300 -0.005906
|
|
2 0.031699 -0.031422
|
|
3 0.054908 -0.043628
|
|
4 0.095111 -0.016781
|
|
5 0.164751 -0.078594
|
|
6 0.285379 0.015562
|
|
7 0.494330 -0.030830
|
|
8 0.856273 0.006185
|
|
9 1.483225 -0.008621
|
|
P 1
|
|
1 0.070391 1.000000
|
|
D 1
|
|
1 0.110720 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orga127e3b"></a>Be<br />
|
|
<div class="outline-text-5" id="text-2-2-1-3">
|
|
<pre class="example">
|
|
BERYLLIUM
|
|
S 9
|
|
1 0.030068 0.025105
|
|
2 0.054002 0.178890
|
|
3 0.096986 0.263939
|
|
4 0.174186 0.435946
|
|
5 0.312836 -0.008188
|
|
6 0.561850 0.049509
|
|
7 1.009077 -0.114576
|
|
8 1.812290 -0.067207
|
|
9 3.254852 0.017250
|
|
S 1
|
|
1 0.239392 1.000000
|
|
P 9
|
|
1 0.015064 0.735052
|
|
2 0.028584 -0.476214
|
|
3 0.054236 0.564806
|
|
4 0.102911 -0.108575
|
|
5 0.195269 0.233862
|
|
6 0.370513 -0.009003
|
|
7 0.703030 0.067510
|
|
8 1.333967 -0.002868
|
|
9 2.531139 0.017869
|
|
P 1
|
|
1 0.222969 1.000000
|
|
D 1
|
|
1 0.217340 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgc19a3f1"></a>C<br />
|
|
<div class="outline-text-5" id="text-2-2-1-4">
|
|
<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>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgc0941d0"></a>N<br />
|
|
<div class="outline-text-5" id="text-2-2-1-5">
|
|
<pre class="example">
|
|
NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 0.175123 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.223042 1.000000
|
|
D 1
|
|
1 0.832058 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org1c9ac09"></a>O<br />
|
|
<div class="outline-text-5" id="text-2-2-1-6">
|
|
<pre class="example">
|
|
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
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org22d3f8e"></a>F<br />
|
|
<div class="outline-text-5" id="text-2-2-1-7">
|
|
<pre class="example">
|
|
FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 0.344569 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.364831 1.000000
|
|
D 1
|
|
1 1.722479 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgf08a06f"></a>Na<br />
|
|
<div class="outline-text-5" id="text-2-2-1-8">
|
|
<pre class="example">
|
|
SODIUM
|
|
S 9
|
|
1 0.013061 0.200118
|
|
2 0.030041 0.467652
|
|
3 0.069092 0.227738
|
|
4 0.158908 -0.061581
|
|
5 0.365481 -0.137533
|
|
6 0.840589 0.003323
|
|
7 1.933315 0.003741
|
|
8 4.446533 -0.001117
|
|
9 10.226816 0.000244
|
|
S 1
|
|
1 0.865135 1.000000
|
|
P 9
|
|
1 0.002593 -0.002840
|
|
2 0.006741 0.005340
|
|
3 0.017525 -0.025936
|
|
4 0.045563 -0.053466
|
|
5 0.118461 -0.053691
|
|
6 0.307987 0.014439
|
|
7 0.800738 0.006199
|
|
8 2.081847 -0.001026
|
|
9 5.412617 0.000168
|
|
P 1
|
|
1 0.106025 1.000000
|
|
D 1
|
|
1 0.050790 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org69ebfbf"></a>Si<br />
|
|
<div class="outline-text-5" id="text-2-2-1-9">
|
|
<pre class="example">
|
|
SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.059803 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.081570 1.000000
|
|
D 1
|
|
1 0.283626 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org7da15e3"></a>P<br />
|
|
<div class="outline-text-5" id="text-2-2-1-10">
|
|
<pre class="example">
|
|
PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.077260 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.113433 1.000000
|
|
D 1
|
|
1 0.390944 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org0631291"></a>S<br />
|
|
<div class="outline-text-5" id="text-2-2-1-11">
|
|
<pre class="example">
|
|
SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.098454 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.128926 1.000000
|
|
D 1
|
|
1 0.514135 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org627d61c"></a>Cl<br />
|
|
<div class="outline-text-5" id="text-2-2-1-12">
|
|
<pre class="example">
|
|
CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
|
|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.120667 1.000000
|
|
P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.168333 1.000000
|
|
D 1
|
|
1 0.651071 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-orga3324c6" class="outline-4">
|
|
<h4 id="orga3324c6"><span class="section-number-4">2.2.2</span> VTZ-BFD</h4>
|
|
<div class="outline-text-4" id="text-2-2-2">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org819d576"></a>H<br />
|
|
<div class="outline-text-5" id="text-2-2-2-1">
|
|
<pre class="example">
|
|
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
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org0c38928"></a>Li<br />
|
|
<div class="outline-text-5" id="text-2-2-2-2">
|
|
<pre class="example">
|
|
LITHIUM
|
|
S 9
|
|
1 0.010125 0.007841
|
|
2 0.023437 0.258118
|
|
3 0.054251 0.423307
|
|
4 0.125581 0.167825
|
|
5 0.290697 -0.068332
|
|
6 0.672909 -0.119269
|
|
7 1.557659 0.007736
|
|
8 3.605689 0.003630
|
|
9 8.346494 -0.000646
|
|
S 1
|
|
1 0.026170 1.000000
|
|
S 1
|
|
1 0.132259 1.000000
|
|
P 9
|
|
1 0.018300 -0.005906
|
|
2 0.031699 -0.031422
|
|
3 0.054908 -0.043628
|
|
4 0.095111 -0.016781
|
|
5 0.164751 -0.078594
|
|
6 0.285379 0.015562
|
|
7 0.494330 -0.030830
|
|
8 0.856273 0.006185
|
|
9 1.483225 -0.008621
|
|
P 1
|
|
1 0.052959 1.000000
|
|
P 1
|
|
1 0.110075 1.000000
|
|
D 1
|
|
1 0.067795 1.000000
|
|
D 1
|
|
1 0.177140 1.000000
|
|
F 1
|
|
1 0.180758 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org7085aba"></a>Be<br />
|
|
<div class="outline-text-5" id="text-2-2-2-3">
|
|
<pre class="example">
|
|
BERYLLIUM
|
|
S 9
|
|
1 0.030068 0.025105
|
|
2 0.054002 0.178890
|
|
3 0.096986 0.263939
|
|
4 0.174186 0.435946
|
|
5 0.312836 -0.008188
|
|
6 0.561850 0.049509
|
|
7 1.009077 -0.114576
|
|
8 1.812290 -0.067207
|
|
9 3.254852 0.017250
|
|
S 1
|
|
1 0.060913 1.000000
|
|
S 1
|
|
1 0.357735 1.000000
|
|
P 9
|
|
1 0.015064 0.735052
|
|
2 0.028584 -0.476214
|
|
3 0.054236 0.564806
|
|
4 0.102911 -0.108575
|
|
5 0.195269 0.233862
|
|
6 0.370513 -0.009003
|
|
7 0.703030 0.067510
|
|
8 1.333967 -0.002868
|
|
9 2.531139 0.017869
|
|
P 1
|
|
1 0.728274 1.000000
|
|
P 1
|
|
1 0.165173 1.000000
|
|
D 1
|
|
1 0.113241 1.000000
|
|
D 1
|
|
1 0.305198 1.000000
|
|
F 1
|
|
1 0.272841 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orge1053e5"></a>C<br />
|
|
<div class="outline-text-5" id="text-2-2-2-4">
|
|
<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>
|
|
</div>
|
|
</li>
|
|
<li><a id="org0ed2912"></a>N<br />
|
|
<div class="outline-text-5" id="text-2-2-2-5">
|
|
<pre class="example">
|
|
NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 1.202183 1.000000
|
|
S 1
|
|
1 0.163243 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.170104 1.000000
|
|
P 1
|
|
1 0.517547 1.000000
|
|
D 1
|
|
1 0.483567 1.000000
|
|
D 1
|
|
1 1.712416 1.000000
|
|
F 1
|
|
1 1.093097 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgf9fb9cd"></a>O<br />
|
|
<div class="outline-text-5" id="text-2-2-2-6">
|
|
<pre class="example">
|
|
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
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgcbf99b1"></a>F<br />
|
|
<div class="outline-text-5" id="text-2-2-2-7">
|
|
<pre class="example">
|
|
FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 2.289795 1.000000
|
|
S 1
|
|
1 0.327712 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.243660 1.000000
|
|
P 1
|
|
1 0.804181 1.000000
|
|
D 1
|
|
1 0.900763 1.000000
|
|
D 1
|
|
1 3.297425 1.000000
|
|
F 1
|
|
1 1.859274 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org5948d52"></a>Na<br />
|
|
<div class="outline-text-5" id="text-2-2-2-8">
|
|
<pre class="example">
|
|
SODIUM
|
|
S 9
|
|
1 0.013061 0.200118
|
|
2 0.030041 0.467652
|
|
3 0.069092 0.227738
|
|
4 0.158908 -0.061581
|
|
5 0.365481 -0.137533
|
|
6 0.840589 0.003323
|
|
7 1.933315 0.003741
|
|
8 4.446533 -0.001117
|
|
9 10.226816 0.000244
|
|
S 1
|
|
1 0.067854 1.000000
|
|
S 1
|
|
1 0.550451 1.000000
|
|
P 9
|
|
1 0.002593 -0.002840
|
|
2 0.006741 0.005340
|
|
3 0.017525 -0.025936
|
|
4 0.045563 -0.053466
|
|
5 0.118461 -0.053691
|
|
6 0.307987 0.014439
|
|
7 0.800738 0.006199
|
|
8 2.081847 -0.001026
|
|
9 5.412617 0.000168
|
|
P 1
|
|
1 0.089406 1.000000
|
|
P 1
|
|
1 0.619273 1.000000
|
|
D 1
|
|
1 0.086920 1.000000
|
|
D 1
|
|
1 0.693014 1.000000
|
|
F 1
|
|
1 0.132402 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgf1570fd"></a>Si<br />
|
|
<div class="outline-text-5" id="text-2-2-2-9">
|
|
<pre class="example">
|
|
SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.090113 1.000000
|
|
S 1
|
|
1 0.507467 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.056148 1.000000
|
|
P 1
|
|
1 0.146758 1.000000
|
|
D 1
|
|
1 0.170395 1.000000
|
|
D 1
|
|
1 0.539756 1.000000
|
|
F 1
|
|
1 0.352999 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org25e8979"></a>P<br />
|
|
<div class="outline-text-5" id="text-2-2-2-10">
|
|
<pre class="example">
|
|
PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.115288 1.000000
|
|
S 1
|
|
1 0.646066 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.076568 1.000000
|
|
P 1
|
|
1 0.200301 1.000000
|
|
D 1
|
|
1 0.234543 1.000000
|
|
D 1
|
|
1 0.753299 1.000000
|
|
F 1
|
|
1 0.468762 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgaf2e696"></a>S<br />
|
|
<div class="outline-text-5" id="text-2-2-2-11">
|
|
<pre class="example">
|
|
SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.146642 1.000000
|
|
S 1
|
|
1 0.792025 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.088694 1.000000
|
|
P 1
|
|
1 0.247967 1.000000
|
|
D 1
|
|
1 0.292889 1.000000
|
|
D 1
|
|
1 0.950659 1.000000
|
|
F 1
|
|
1 0.573218 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org05d29a5"></a>Cl<br />
|
|
<div class="outline-text-5" id="text-2-2-2-12">
|
|
<pre class="example">
|
|
CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
|
|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.185613 1.000000
|
|
S 1
|
|
1 0.991560 1.000000
|
|
P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.112268 1.000000
|
|
P 1
|
|
1 0.309583 1.000000
|
|
D 1
|
|
1 0.352357 1.000000
|
|
D 1
|
|
1 1.128796 1.000000
|
|
F 1
|
|
1 0.731999 1.000000
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
<div id="outline-container-orgdbfbfc9" class="outline-4">
|
|
<h4 id="orgdbfbfc9"><span class="section-number-4">2.2.3</span> VQZ-BFD</h4>
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="orgb25eebf"></a>H<br />
|
|
<div class="outline-text-5" id="text-2-2-3-1">
|
|
<pre class="example">
|
|
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
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org582c8d7"></a>Li<br />
|
|
<div class="outline-text-5" id="text-2-2-3-2">
|
|
<pre class="example">
|
|
LITHIUM
|
|
S 9
|
|
1 0.010125 0.007841
|
|
2 0.023437 0.258118
|
|
3 0.054251 0.423307
|
|
4 0.125581 0.167825
|
|
5 0.290697 -0.068332
|
|
6 0.672909 -0.119269
|
|
7 1.557659 0.007736
|
|
8 3.605689 0.003630
|
|
9 8.346494 -0.000646
|
|
S 1
|
|
1 0.024834 1.000000
|
|
S 1
|
|
1 0.109770 1.000000
|
|
S 1
|
|
1 0.519693 1.000000
|
|
P 9
|
|
1 0.018300 -0.005906
|
|
2 0.031699 -0.031422
|
|
3 0.054908 -0.043628
|
|
4 0.095111 -0.016781
|
|
5 0.164751 -0.078594
|
|
6 0.285379 0.015562
|
|
7 0.494330 -0.030830
|
|
8 0.856273 0.006185
|
|
9 1.483225 -0.008621
|
|
P 1
|
|
1 0.070662 1.000000
|
|
P 1
|
|
1 0.115823 1.000000
|
|
P 1
|
|
1 0.207505 1.000000
|
|
D 1
|
|
1 0.029817 1.000000
|
|
D 1
|
|
1 0.089353 1.000000
|
|
D 1
|
|
1 0.214990 1.000000
|
|
F 1
|
|
1 0.099930 1.000000
|
|
F 1
|
|
1 0.240323 1.000000
|
|
G 1
|
|
1 0.199570 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org86680bb"></a>Be<br />
|
|
<div class="outline-text-5" id="text-2-2-3-3">
|
|
<pre class="example">
|
|
BERYLLIUM
|
|
S 9
|
|
1 0.030068 0.025105
|
|
2 0.054002 0.178890
|
|
3 0.096986 0.263939
|
|
4 0.174186 0.435946
|
|
5 0.312836 -0.008188
|
|
6 0.561850 0.049509
|
|
7 1.009077 -0.114576
|
|
8 1.812290 -0.067207
|
|
9 3.254852 0.017250
|
|
S 1
|
|
1 0.012287 1.000000
|
|
S 1
|
|
1 0.175341 1.000000
|
|
S 1
|
|
1 1.244398 1.000000
|
|
P 9
|
|
1 0.015064 0.735052
|
|
2 0.028584 -0.476214
|
|
3 0.054236 0.564806
|
|
4 0.102911 -0.108575
|
|
5 0.195269 0.233862
|
|
6 0.370513 -0.009003
|
|
7 0.703030 0.067510
|
|
8 1.333967 -0.002868
|
|
9 2.531139 0.017869
|
|
P 1
|
|
1 0.317061 1.000000
|
|
P 1
|
|
1 1.585739 1.000000
|
|
P 1
|
|
1 0.108346 1.000000
|
|
D 1
|
|
1 0.125228 1.000000
|
|
D 1
|
|
1 0.801065 1.000000
|
|
D 1
|
|
1 0.301656 1.000000
|
|
F 1
|
|
1 0.153439 1.000000
|
|
F 1
|
|
1 0.377536 1.000000
|
|
G 1
|
|
1 0.338801 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org06bb1ea"></a>C<br />
|
|
<div class="outline-text-5" id="text-2-2-3-4">
|
|
<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>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgd00f627"></a>N<br />
|
|
<div class="outline-text-5" id="text-2-2-3-5">
|
|
<pre class="example">
|
|
NITROGEN
|
|
S 9
|
|
1 0.098869 0.067266
|
|
2 0.211443 0.334290
|
|
3 0.452197 0.454257
|
|
4 0.967080 0.267861
|
|
5 2.068221 0.000248
|
|
6 4.423150 -0.132606
|
|
7 9.459462 0.014437
|
|
8 20.230246 0.000359
|
|
9 43.264919 -0.000094
|
|
S 1
|
|
1 0.135764 1.000000
|
|
S 1
|
|
1 0.310826 1.000000
|
|
S 1
|
|
1 1.625001 1.000000
|
|
P 9
|
|
1 0.073234 0.035758
|
|
2 0.145867 0.153945
|
|
3 0.290535 0.277656
|
|
4 0.578683 0.297676
|
|
5 1.152612 0.234403
|
|
6 2.295756 0.140321
|
|
7 4.572652 0.067219
|
|
8 9.107739 0.031594
|
|
9 18.140657 0.003301
|
|
P 1
|
|
1 0.140736 1.000000
|
|
P 1
|
|
1 0.413103 1.000000
|
|
P 1
|
|
1 1.020750 1.000000
|
|
D 1
|
|
1 0.346233 1.000000
|
|
D 1
|
|
1 1.009895 1.000000
|
|
D 1
|
|
1 3.028459 1.000000
|
|
F 1
|
|
1 0.691129 1.000000
|
|
F 1
|
|
1 2.024747 1.000000
|
|
G 1
|
|
1 1.357512 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgd031d3e"></a>O<br />
|
|
<div class="outline-text-5" id="text-2-2-3-6">
|
|
<pre class="example">
|
|
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
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgdd5f97a"></a>F<br />
|
|
<div class="outline-text-5" id="text-2-2-3-7">
|
|
<pre class="example">
|
|
FLUORINE
|
|
S 9
|
|
1 0.172723 0.070240
|
|
2 0.364875 0.311088
|
|
3 0.770795 0.444675
|
|
4 1.628295 0.287011
|
|
5 3.439757 0.018759
|
|
6 7.266451 -0.128608
|
|
7 15.350300 0.009104
|
|
8 32.427348 0.000810
|
|
9 68.502433 -0.000133
|
|
S 1
|
|
1 0.294345 1.000000
|
|
S 1
|
|
1 1.048013 1.000000
|
|
S 1
|
|
1 1.705653 1.000000
|
|
P 9
|
|
1 0.101001 0.035321
|
|
2 0.204414 0.136924
|
|
3 0.413707 0.249353
|
|
4 0.837289 0.286620
|
|
5 1.694565 0.254541
|
|
6 3.429580 0.169572
|
|
7 6.941026 0.088542
|
|
8 14.047737 0.039843
|
|
9 28.430799 0.003378
|
|
P 1
|
|
1 0.205806 1.000000
|
|
P 1
|
|
1 0.647240 1.000000
|
|
P 1
|
|
1 1.650688 1.000000
|
|
D 1
|
|
1 0.587354 1.000000
|
|
D 1
|
|
1 1.724392 1.000000
|
|
D 1
|
|
1 4.998085 1.000000
|
|
F 1
|
|
1 1.178147 1.000000
|
|
F 1
|
|
1 3.694285 1.000000
|
|
G 1
|
|
1 2.406583 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgb522e42"></a>Na<br />
|
|
<div class="outline-text-5" id="text-2-2-3-8">
|
|
<pre class="example">
|
|
SODIUM
|
|
S 9
|
|
1 0.013061 0.200118
|
|
2 0.030041 0.467652
|
|
3 0.069092 0.227738
|
|
4 0.158908 -0.061581
|
|
5 0.365481 -0.137533
|
|
6 0.840589 0.003323
|
|
7 1.933315 0.003741
|
|
8 4.446533 -0.001117
|
|
9 10.226816 0.000244
|
|
S 1
|
|
1 0.064915 1.000000
|
|
S 1
|
|
1 1.134458 1.000000
|
|
S 1
|
|
1 0.771046 1.000000
|
|
P 9
|
|
1 0.002593 -0.002840
|
|
2 0.006741 0.005340
|
|
3 0.017525 -0.025936
|
|
4 0.045563 -0.053466
|
|
5 0.118461 -0.053691
|
|
6 0.307987 0.014439
|
|
7 0.800738 0.006199
|
|
8 2.081847 -0.001026
|
|
9 5.412617 0.000168
|
|
P 1
|
|
1 0.059662 1.000000
|
|
P 1
|
|
1 0.096714 1.000000
|
|
P 1
|
|
1 0.552976 1.000000
|
|
D 1
|
|
1 0.046917 1.000000
|
|
D 1
|
|
1 0.813868 1.000000
|
|
D 1
|
|
1 0.127780 1.000000
|
|
F 1
|
|
1 0.129992 1.000000
|
|
F 1
|
|
1 0.626429 1.000000
|
|
G 1
|
|
1 0.588778 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgafa8a7e"></a>Si<br />
|
|
<div class="outline-text-5" id="text-2-2-3-9">
|
|
<pre class="example">
|
|
SILICON
|
|
S 9
|
|
1 0.059887 0.167492
|
|
2 0.130108 0.532550
|
|
3 0.282668 0.464290
|
|
4 0.614115 -0.002322
|
|
5 1.334205 -0.268234
|
|
6 2.898645 0.031921
|
|
7 6.297493 -0.000106
|
|
8 13.681707 -0.000145
|
|
9 29.724387 0.000067
|
|
S 1
|
|
1 0.079900 1.000000
|
|
S 1
|
|
1 0.206024 1.000000
|
|
S 1
|
|
1 0.435017 1.000000
|
|
P 9
|
|
1 0.036525 0.078761
|
|
2 0.076137 0.308331
|
|
3 0.158712 0.417773
|
|
4 0.330843 0.281676
|
|
5 0.689658 0.069876
|
|
6 1.437625 -0.056306
|
|
7 2.996797 0.000744
|
|
8 6.246966 -0.000259
|
|
9 13.022097 -0.000022
|
|
P 1
|
|
1 0.054575 1.000000
|
|
P 1
|
|
1 0.599112 1.000000
|
|
P 1
|
|
1 0.134681 1.000000
|
|
D 1
|
|
1 0.133118 1.000000
|
|
D 1
|
|
1 0.350967 1.000000
|
|
D 1
|
|
1 1.063961 1.000000
|
|
F 1
|
|
1 0.211319 1.000000
|
|
F 1
|
|
1 0.535932 1.000000
|
|
G 1
|
|
1 0.465365 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="orgaf7ebbc"></a>P<br />
|
|
<div class="outline-text-5" id="text-2-2-3-10">
|
|
<pre class="example">
|
|
PHOSPHORUS
|
|
S 9
|
|
1 0.074718 0.140225
|
|
2 0.160834 0.506746
|
|
3 0.346202 0.499893
|
|
4 0.745215 0.037301
|
|
5 1.604109 -0.284591
|
|
6 3.452917 0.024766
|
|
7 7.432561 0.001798
|
|
8 15.998924 -0.000314
|
|
9 34.438408 0.000088
|
|
S 1
|
|
1 0.098851 1.000000
|
|
S 1
|
|
1 0.255593 1.000000
|
|
S 1
|
|
1 0.546057 1.000000
|
|
P 9
|
|
1 0.050242 0.072095
|
|
2 0.102391 0.278735
|
|
3 0.208669 0.411034
|
|
4 0.425256 0.304724
|
|
5 0.866651 0.091727
|
|
6 1.766191 -0.057060
|
|
7 3.599410 -0.005103
|
|
8 7.335418 0.000328
|
|
9 14.949217 -0.000046
|
|
P 1
|
|
1 0.074522 1.000000
|
|
P 1
|
|
1 0.764539 1.000000
|
|
P 1
|
|
1 0.182211 1.000000
|
|
D 1
|
|
1 0.186505 1.000000
|
|
D 1
|
|
1 0.502400 1.000000
|
|
D 1
|
|
1 1.576445 1.000000
|
|
F 1
|
|
1 0.280702 1.000000
|
|
F 1
|
|
1 0.719161 1.000000
|
|
G 1
|
|
1 0.599144 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org39c8d29"></a>S<br />
|
|
<div class="outline-text-5" id="text-2-2-3-11">
|
|
<pre class="example">
|
|
SULFUR
|
|
S 9
|
|
1 0.095120 0.140074
|
|
2 0.202385 0.490942
|
|
3 0.430611 0.515297
|
|
4 0.916203 0.050320
|
|
5 1.949388 -0.298908
|
|
6 4.147674 0.019827
|
|
7 8.824926 0.007266
|
|
8 18.776623 -0.001602
|
|
9 39.950656 0.000271
|
|
S 1
|
|
1 0.123759 1.000000
|
|
S 1
|
|
1 0.315587 1.000000
|
|
S 1
|
|
1 0.651905 1.000000
|
|
P 9
|
|
1 0.057087 0.081938
|
|
2 0.115901 0.251826
|
|
3 0.235305 0.376344
|
|
4 0.477723 0.320902
|
|
5 0.969889 0.143779
|
|
6 1.969099 -0.045543
|
|
7 3.997726 -0.017191
|
|
8 8.116307 0.002580
|
|
9 16.477979 -0.000222
|
|
P 1
|
|
1 0.078717 1.000000
|
|
P 1
|
|
1 0.202707 1.000000
|
|
P 1
|
|
1 0.301333 1.000000
|
|
D 1
|
|
1 0.215701 1.000000
|
|
D 1
|
|
1 0.560638 1.000000
|
|
D 1
|
|
1 1.588204 1.000000
|
|
F 1
|
|
1 0.356554 1.000000
|
|
F 1
|
|
1 0.961826 1.000000
|
|
G 1
|
|
1 0.694803 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
<li><a id="org4f8cf0a"></a>Cl<br />
|
|
<div class="outline-text-5" id="text-2-2-3-12">
|
|
<pre class="example">
|
|
CHLORINE
|
|
S 9
|
|
1 0.119944 0.148917
|
|
2 0.257348 0.503616
|
|
3 0.552157 0.523995
|
|
4 1.184691 0.013612
|
|
5 2.541836 -0.328846
|
|
6 5.453681 0.056309
|
|
7 11.701243 -0.001301
|
|
8 25.105812 -0.000294
|
|
9 53.866226 0.000076
|
|
S 1
|
|
1 0.161594 1.000000
|
|
S 1
|
|
1 0.440111 1.000000
|
|
S 1
|
|
1 0.848928 1.000000
|
|
P 9
|
|
1 0.074374 0.084925
|
|
2 0.155084 0.270658
|
|
3 0.323378 0.396022
|
|
4 0.674303 0.324325
|
|
5 1.406043 0.100661
|
|
6 2.931855 -0.069802
|
|
7 6.113450 -0.000951
|
|
8 12.747651 0.001501
|
|
9 26.581165 -0.000249
|
|
P 1
|
|
1 0.111309 1.000000
|
|
P 1
|
|
1 1.286881 1.000000
|
|
P 1
|
|
1 0.289403 1.000000
|
|
D 1
|
|
1 0.253063 1.000000
|
|
D 1
|
|
1 0.642589 1.000000
|
|
D 1
|
|
1 1.654717 1.000000
|
|
F 1
|
|
1 0.448175 1.000000
|
|
F 1
|
|
1 1.189807 1.000000
|
|
G 1
|
|
1 0.848307 1.000000
|
|
|
|
</pre>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-orgf61bfb5" class="outline-3">
|
|
<h3 id="orgf61bfb5"><span class="section-number-3">2.3</span> Pseudopotentials</h3>
|
|
<div class="outline-text-3" id="text-2-3">
|
|
<p>
|
|
Taken from <a href="http://www.burkatzki.com/pseudos/index.2.html">http://www.burkatzki.com/pseudos/index.2.html</a>
|
|
</p>
|
|
</div>
|
|
<div id="outline-container-org496f1c4" class="outline-4">
|
|
<h4 id="org496f1c4"><span class="section-number-4">2.3.1</span> H</h4>
|
|
<div class="outline-text-4" id="text-2-3-1">
|
|
<pre class="example">
|
|
H GEN 0 0
|
|
3
|
|
1.00000000 1 4.47692410
|
|
4.47692410 3 2.97636451
|
|
-4.32112340 2 3.01841596
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org40ec9a2" class="outline-4">
|
|
<h4 id="org40ec9a2"><span class="section-number-4">2.3.2</span> Li</h4>
|
|
<div class="outline-text-4" id="text-2-3-2">
|
|
<pre class="example">
|
|
Li GEN 2 1
|
|
3
|
|
1.00000000 1 5.41040609
|
|
5.41040609 3 2.70520138
|
|
-4.60151975 2 2.07005488
|
|
1
|
|
7.09172172 2 1.34319829
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2b6deb5" class="outline-4">
|
|
<h4 id="org2b6deb5"><span class="section-number-4">2.3.3</span> Be</h4>
|
|
<div class="outline-text-4" id="text-2-3-3">
|
|
<pre class="example">
|
|
Be GEN 2 1
|
|
3
|
|
2.00000000 1 4.58686001
|
|
9.17372003 3 2.29371778
|
|
-8.12599146 2 2.10401964
|
|
1
|
|
14.90499810 2 2.71723988
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org08c816d" class="outline-4">
|
|
<h4 id="org08c816d"><span class="section-number-4">2.3.4</span> C</h4>
|
|
<div class="outline-text-4" id="text-2-3-4">
|
|
<pre class="example">
|
|
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
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org722a5d7" class="outline-4">
|
|
<h4 id="org722a5d7"><span class="section-number-4">2.3.5</span> N</h4>
|
|
<div class="outline-text-4" id="text-2-3-5">
|
|
<pre class="example">
|
|
N GEN 2 1
|
|
3
|
|
5.00000000 1 9.23501007
|
|
46.17505034 3 7.66830008
|
|
-30.18893534 2 7.34486070
|
|
1
|
|
31.69720409 2 6.99536540
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2a6c094" class="outline-4">
|
|
<h4 id="org2a6c094"><span class="section-number-4">2.3.6</span> O</h4>
|
|
<div class="outline-text-4" id="text-2-3-6">
|
|
<pre class="example">
|
|
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
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2f0887e" class="outline-4">
|
|
<h4 id="org2f0887e"><span class="section-number-4">2.3.7</span> F</h4>
|
|
<div class="outline-text-4" id="text-2-3-7">
|
|
<pre class="example">
|
|
F GEN 2 1
|
|
3
|
|
7.00000000 1 11.39210685
|
|
79.74474797 3 10.74911370
|
|
-49.45159098 2 10.45120693
|
|
1
|
|
50.25646328 2 11.30345826
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgff16a2a" class="outline-4">
|
|
<h4 id="orgff16a2a"><span class="section-number-4">2.3.8</span> Na</h4>
|
|
<div class="outline-text-4" id="text-2-3-8">
|
|
<pre class="example">
|
|
Na GEN 10 2
|
|
3
|
|
1.00000000 1 5.35838717
|
|
5.35838717 3 3.67918975
|
|
-2.07764789 2 1.60507673
|
|
1
|
|
10.69640234 2 1.32389367
|
|
1
|
|
10.11238853 2 1.14052020
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb8eb532" class="outline-4">
|
|
<h4 id="orgb8eb532"><span class="section-number-4">2.3.9</span> Si</h4>
|
|
<div class="outline-text-4" id="text-2-3-9">
|
|
<pre class="example">
|
|
Si GEN 10 2
|
|
3
|
|
4.00000000 1 1.80721061
|
|
7.22884246 3 9.99633089
|
|
-13.06725590 2 2.50043232
|
|
1
|
|
21.20531613 2 2.26686403
|
|
1
|
|
15.43693603 2 2.11659661
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org90ed7b7" class="outline-4">
|
|
<h4 id="org90ed7b7"><span class="section-number-4">2.3.10</span> P</h4>
|
|
<div class="outline-text-4" id="text-2-3-10">
|
|
<pre class="example">
|
|
P GEN 10 2
|
|
3
|
|
5.00000000 1 2.02622810
|
|
10.13114051 3 9.95970113
|
|
-14.94375088 2 2.74841795
|
|
1
|
|
23.62479480 2 2.60470698
|
|
1
|
|
18.18547203 2 2.54957900
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9205c29" class="outline-4">
|
|
<h4 id="org9205c29"><span class="section-number-4">2.3.11</span> S</h4>
|
|
<div class="outline-text-4" id="text-2-3-11">
|
|
<pre class="example">
|
|
S GEN 10 2
|
|
3
|
|
6.00000000 1 2.42178462
|
|
14.53070769 3 6.74148698
|
|
-17.52965289 2 3.06094751
|
|
1
|
|
25.99260928 2 2.94272173
|
|
1
|
|
18.93356489 2 2.84566981
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org832f457" class="outline-4">
|
|
<h4 id="org832f457"><span class="section-number-4">2.3.12</span> Cl</h4>
|
|
<div class="outline-text-4" id="text-2-3-12">
|
|
<pre class="example">
|
|
Cl GEN 10 2
|
|
3
|
|
7.00000000 1 2.41079533
|
|
16.87556731 3 5.29139158
|
|
-18.80917558 2 2.91105513
|
|
1
|
|
28.59107316 2 3.34528827
|
|
1
|
|
19.37583724 2 3.12408551
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge37c503" class="outline-3">
|
|
<h3 id="orge37c503"><span class="section-number-3">2.4</span> Python functions to compute MAE, MSE and RMSE</h3>
|
|
</div>
|
|
<div id="outline-container-org12380a7" class="outline-3">
|
|
<h3 id="org12380a7"><span class="section-number-3">2.5</span> VDZ-BFD</h3>
|
|
<div class="outline-text-3" id="text-2-5">
|
|
</div>
|
|
<div id="outline-container-orgc4310e2" class="outline-4">
|
|
<h4 id="orgc4310e2"><span class="section-number-4">2.5.1</span> CCSD(T)</h4>
|
|
<div class="outline-text-4" id="text-2-5-1">
|
|
<table id="orge330fad" 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">-1.000525</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">-5.409242</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">-14.874294</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">-24.092526</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">-0.499045</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">-0.195611</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">-9.760315</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">-0.174227</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">-15.829829</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">-6.441709</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">-10.063896</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">-3.747375</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">-1.553504</td>
|
|
<td class="org-right">0.053934</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-15.979980</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.404798</td>
|
|
<td class="org-right">0.588225</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-33.995396</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.652947</td>
|
|
<td class="org-right">0.838283</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-38.100407</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.882446</td>
|
|
<td class="org-right">1.069692</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-42.173979</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.030335</td>
|
|
<td class="org-right">0.122048</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-7.437258</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.673470</td>
|
|
<td class="org-right">0.266138</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-14.283148</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.693049</td>
|
|
<td class="org-right">0.285717</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-11.535254</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.368024</td>
|
|
<td class="org-right">0.461647</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-18.293738</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.364720</td>
|
|
<td class="org-right">0.584048</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-29.462716</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.039741</td>
|
|
<td class="org-right">0.634319</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-22.578590</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.416198</td>
|
|
<td class="org-right">0.246642</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-26.454701</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.619072</td>
|
|
<td class="org-right">0.380002</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-21.146121</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.626356</td>
|
|
<td class="org-right">0.557457</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-40.124644</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.713978</td>
|
|
<td class="org-right">0.240840</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-20.808005</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.811893</td>
|
|
<td class="org-right">0.063305</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-19.261488</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.032802</td>
|
|
<td class="org-right">0.065982</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-21.409434</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.768878</td>
|
|
<td class="org-right">0.064755</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-25.065634</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.218609</td>
|
|
<td class="org-right">0.033557</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-17.973728</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.786343</td>
|
|
<td class="org-right">0.549183</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-29.817652</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.163976</td>
|
|
<td class="org-right">0.336057</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-22.492118</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.026612</td>
|
|
<td class="org-right">0.368864</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-37.986866</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.327615</td>
|
|
<td class="org-right">0.265628</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-16.548623</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-23.990033</td>
|
|
<td class="org-right">0.754781</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-40.109587</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.166535</td>
|
|
<td class="org-right">0.697217</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-37.514699</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.115311</td>
|
|
<td class="org-right">0.446710</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-31.494849</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.141199</td>
|
|
<td class="org-right">0.403084</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-26.114492</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.530195</td>
|
|
<td class="org-right">0.156855</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-8.875933</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.793702</td>
|
|
<td class="org-right">0.202131</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-15.040593</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.422422</td>
|
|
<td class="org-right">0.219254</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-28.517956</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.429057</td>
|
|
<td class="org-right">0.037834</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.668695</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.482639</td>
|
|
<td class="org-right">0.194502</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-17.255080</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.779499</td>
|
|
<td class="org-right">0.084842</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-4.761288</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.833528</td>
|
|
<td class="org-right">0.312898</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-32.443585</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.127370</td>
|
|
<td class="org-right">0.610560</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-55.873786</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.374527</td>
|
|
<td class="org-right">0.115167</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-11.504213</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.016404</td>
|
|
<td class="org-right">0.257998</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-20.332426</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.685797</td>
|
|
<td class="org-right">0.428347</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-29.589211</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.791744</td>
|
|
<td class="org-right">0.201600</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-26.919908</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.381541</td>
|
|
<td class="org-right">0.033088</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">3.945542</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.184335</td>
|
|
<td class="org-right">0.135814</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-13.545436</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.814603</td>
|
|
<td class="org-right">0.154945</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-23.503111</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.480633</td>
|
|
<td class="org-right">0.151759</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-11.571802</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.021089</td>
|
|
<td class="org-right">0.137672</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-30.326571</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.657150</td>
|
|
<td class="org-right">0.217351</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-16.722476</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.285253</td>
|
|
<td class="org-right">0.346409</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-26.726509</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.254169</td>
|
|
<td class="org-right">0.126376</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-23.609301</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.046383</td>
|
|
<td class="org-right">0.152658</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-30.147059</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.025286</td>
|
|
<td class="org-right">0.301732</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-70.700256</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.590140</td>
|
|
<td class="org-right">0.095390</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-16.070463</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.269121</td>
|
|
<td class="org-right">0.780099</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-43.236122</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.967724</td>
|
|
<td class="org-right">0.222259</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-13.015374</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.938176</td>
|
|
<td class="org-right">0.192711</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-10.849330</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.577455</td>
|
|
<td class="org-right">0.332944</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-18.860405</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.222332</td>
|
|
<td class="org-right">0.478776</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-22.730902</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.836053</td>
|
|
<td class="org-right">0.258849</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-30.026860</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">24.10</td>
|
|
<td class="org-right">-23.96</td>
|
|
<td class="org-right">13.03</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org56258b3" class="outline-4">
|
|
<h4 id="org56258b3"><span class="section-number-4">2.5.2</span> DFT</h4>
|
|
<div class="outline-text-4" id="text-2-5-2">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org6438588"></a>PBE<br />
|
|
<div class="outline-text-5" id="text-2-5-2-1">
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<table id="org91abef1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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<col class="org-left" />
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<col class="org-right" />
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<col class="org-right" />
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<col class="org-right" />
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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-left"> </th>
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<th scope="col" class="org-right">e<sub>cal</sub></th>
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<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>
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<th scope="col" class="org-right">kcal/mol</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-left">Be</td>
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<td class="org-right">-0.993247</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </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-right">-5.417931</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">Cl</td>
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<td class="org-right">-14.942111</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">F</td>
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<td class="org-right">-24.188803</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">H</td>
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<td class="org-right">-0.497466</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">Li</td>
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<td class="org-right">-0.200657</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">N</td>
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<td class="org-right">-9.785099</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">Na</td>
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<td class="org-right">-0.179448</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">O</td>
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<td class="org-right">-15.896735</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">P</td>
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<td class="org-right">-6.463474</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </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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<td class="org-right">-10.111396</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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<tr>
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<td class="org-left">Si</td>
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<td class="org-right">-3.764725</td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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<td class="org-right"> </td>
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</tr>
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</tbody>
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<tbody>
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<tr>
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<td class="org-left">BeH</td>
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<td class="org-right">-1.561314</td>
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<td class="org-right">0.070600</td>
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<td class="org-right">0.079400</td>
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<td class="org-right">-5.522139</td>
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</tr>
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<tr>
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<td class="org-left">C2H2</td>
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<td class="org-right">-12.471750</td>
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<td class="org-right">0.640955</td>
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<td class="org-right">0.642400</td>
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<td class="org-right">-0.906510</td>
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</tr>
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<tr>
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<td class="org-left">C2H4</td>
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<td class="org-right">-13.725004</td>
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<td class="org-right">0.899276</td>
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<td class="org-right">0.899000</td>
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<td class="org-right">0.173384</td>
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</tr>
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<tr>
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<td class="org-left">C2H6</td>
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<td class="org-right">-14.956934</td>
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<td class="org-right">1.136273</td>
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<td class="org-right">1.136900</td>
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<td class="org-right">-0.393184</td>
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</tr>
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<tr>
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<td class="org-left">CH</td>
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<td class="org-right">-6.049219</td>
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<td class="org-right">0.133822</td>
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<td class="org-right">0.133900</td>
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<td class="org-right">-0.049116</td>
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</tr>
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<tr>
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<td class="org-left">CH2<sub>1A1</sub></td>
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<td class="org-right">-6.693746</td>
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<td class="org-right">0.280882</td>
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<td class="org-right">0.288900</td>
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<td class="org-right">-5.031326</td>
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</tr>
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<tr>
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<td class="org-left">CH2<sub>3B1</sub></td>
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|
<td class="org-right">-6.725160</td>
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<td class="org-right">0.312297</td>
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<td class="org-right">0.304100</td>
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<td class="org-right">5.143465</td>
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</tr>
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<tr>
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<td class="org-left">CH3</td>
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|
<td class="org-right">-7.403645</td>
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|
<td class="org-right">0.493315</td>
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|
<td class="org-right">0.490800</td>
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|
<td class="org-right">1.578365</td>
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</tr>
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<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.481075</td>
|
|
<td class="org-right">0.628633</td>
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|
<td class="org-right">0.631000</td>
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|
<td class="org-right">-1.485142</td>
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</tr>
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<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.075706</td>
|
|
<td class="org-right">0.667910</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-1.499859</td>
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</tr>
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|
|
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<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.499625</td>
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|
<td class="org-right">0.296596</td>
|
|
<td class="org-right">0.288800</td>
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|
<td class="org-right">4.891804</td>
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</tr>
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<tr>
|
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<td class="org-left">CO</td>
|
|
<td class="org-right">-21.720791</td>
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|
<td class="org-right">0.406126</td>
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|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-4.752941</td>
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</tr>
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|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.836708</td>
|
|
<td class="org-right">0.625309</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">2.452746</td>
|
|
</tr>
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|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.798388</td>
|
|
<td class="org-right">0.269061</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-3.099051</td>
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</tr>
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|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.973609</td>
|
|
<td class="org-right">0.089386</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-2.895432</td>
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</tr>
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<tr>
|
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<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.225356</td>
|
|
<td class="org-right">0.094442</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-3.550567</td>
|
|
</tr>
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|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.943200</td>
|
|
<td class="org-right">0.104354</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-0.217225</td>
|
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</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.441579</td>
|
|
<td class="org-right">0.063973</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">1.112590</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.906450</td>
|
|
<td class="org-right">0.596851</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">0.094987</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.246569</td>
|
|
<td class="org-right">0.354901</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-10.667006</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.201882</td>
|
|
<td class="org-right">0.413480</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-9.989827</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.389498</td>
|
|
<td class="org-right">0.283169</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-5.541528</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.113873</td>
|
|
<td class="org-right">0.809342</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-5.872374</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.268976</td>
|
|
<td class="org-right">0.749784</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-4.528211</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.198534</td>
|
|
<td class="org-right">0.498038</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">0.713833</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.262019</td>
|
|
<td class="org-right">0.449887</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">3.254932</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.604804</td>
|
|
<td class="org-right">0.165226</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.623105</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.897525</td>
|
|
<td class="org-right">0.211255</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-9.315258</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.590694</td>
|
|
<td class="org-right">0.254381</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-6.475113</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428519</td>
|
|
<td class="org-right">0.027204</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.339044</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.593998</td>
|
|
<td class="org-right">0.204537</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-10.958023</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.782770</td>
|
|
<td class="org-right">0.084646</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-4.884499</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.930500</td>
|
|
<td class="org-right">0.360302</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-2.697095</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.248305</td>
|
|
<td class="org-right">0.688242</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-7.127549</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.420288</td>
|
|
<td class="org-right">0.137723</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">2.649862</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.071521</td>
|
|
<td class="org-right">0.291489</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">0.683363</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.743856</td>
|
|
<td class="org-right">0.466358</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-5.736732</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.930965</td>
|
|
<td class="org-right">0.249132</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">2.906368</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.388094</td>
|
|
<td class="org-right">0.029199</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">1.505153</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.269819</td>
|
|
<td class="org-right">0.148259</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-5.735881</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.995301</td>
|
|
<td class="org-right">0.201832</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">5.918906</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.559378</td>
|
|
<td class="org-right">0.165177</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.152207</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.108144</td>
|
|
<td class="org-right">0.181196</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-3.014399</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.701329</td>
|
|
<td class="org-right">0.242923</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-0.676083</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.331783</td>
|
|
<td class="org-right">0.375910</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-8.214205</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.389615</td>
|
|
<td class="org-right">0.166824</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">1.771909</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.202316</td>
|
|
<td class="org-right">0.194186</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-4.087746</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.278179</td>
|
|
<td class="org-right">0.373314</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-25.781815</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.652895</td>
|
|
<td class="org-right">0.123445</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">1.533993</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.328456</td>
|
|
<td class="org-right">0.814207</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-21.832665</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.991833</td>
|
|
<td class="org-right">0.232175</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-6.792524</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.967646</td>
|
|
<td class="org-right">0.207988</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-1.262584</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.606754</td>
|
|
<td class="org-right">0.349629</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-8.390186</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.248524</td>
|
|
<td class="org-right">0.493933</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-13.219613</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.946833</td>
|
|
<td class="org-right">0.285373</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-13.382961</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5.02</td>
|
|
<td class="org-right">-3.70</td>
|
|
<td class="org-right">6.04</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org65ca9e0"></a>BLYP<br />
|
|
<div class="outline-text-5" id="text-2-5-2-2">
|
|
<table id="org05c46b5" 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">-0.988064</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">-5.410195</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">-14.916694</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">-24.189925</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">-0.495150</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">-0.196349</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">-9.770509</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">-0.175409</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">-15.891656</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">-6.435546</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">-10.085757</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">-3.745381</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">-1.556618</td>
|
|
<td class="org-right">0.073404</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-3.762589</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.424888</td>
|
|
<td class="org-right">0.614199</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-17.696462</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.670672</td>
|
|
<td class="org-right">0.869683</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-18.396908</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.894114</td>
|
|
<td class="org-right">1.102825</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-21.382711</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.039336</td>
|
|
<td class="org-right">0.133992</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.057494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.680512</td>
|
|
<td class="org-right">0.280018</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-5.573735</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.700676</td>
|
|
<td class="org-right">0.300181</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-2.459253</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.378027</td>
|
|
<td class="org-right">0.482382</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-5.282205</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.418187</td>
|
|
<td class="org-right">0.605849</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-15.782783</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.046184</td>
|
|
<td class="org-right">0.655389</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-9.356578</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.461499</td>
|
|
<td class="org-right">0.280795</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-5.022934</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.691791</td>
|
|
<td class="org-right">0.389940</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-14.909668</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.783235</td>
|
|
<td class="org-right">0.589728</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-19.874348</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.750022</td>
|
|
<td class="org-right">0.254070</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-12.506389</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.911351</td>
|
|
<td class="org-right">0.077964</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-10.062795</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.192330</td>
|
|
<td class="org-right">0.085712</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-9.028879</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.902002</td>
|
|
<td class="org-right">0.093652</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-6.932904</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.439704</td>
|
|
<td class="org-right">0.059855</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-1.471341</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.868751</td>
|
|
<td class="org-right">0.576600</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-12.612673</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.230950</td>
|
|
<td class="org-right">0.348993</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-14.374084</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.174732</td>
|
|
<td class="org-right">0.401119</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-17.746395</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.356030</td>
|
|
<td class="org-right">0.279973</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-7.547210</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.068207</td>
|
|
<td class="org-right">0.785756</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-20.672837</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.202429</td>
|
|
<td class="org-right">0.725877</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-19.530185</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.157678</td>
|
|
<td class="org-right">0.481825</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-9.459961</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.227978</td>
|
|
<td class="org-right">0.430977</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-8.611273</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.573480</td>
|
|
<td class="org-right">0.161636</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-5.876015</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.892357</td>
|
|
<td class="org-right">0.207283</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-11.808019</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.545554</td>
|
|
<td class="org-right">0.242054</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-14.210349</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.422799</td>
|
|
<td class="org-right">0.030101</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-5.521584</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.592187</td>
|
|
<td class="org-right">0.205913</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-10.094817</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.785101</td>
|
|
<td class="org-right">0.093602</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">0.735479</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.893203</td>
|
|
<td class="org-right">0.352186</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-7.790038</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.195729</td>
|
|
<td class="org-right">0.674112</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-15.994195</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.404192</td>
|
|
<td class="org-right">0.138533</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">3.158563</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.051687</td>
|
|
<td class="org-right">0.290878</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">0.300194</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.718246</td>
|
|
<td class="org-right">0.462287</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-8.291101</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.900491</td>
|
|
<td class="org-right">0.238326</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-3.874276</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.382275</td>
|
|
<td class="org-right">0.031458</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">2.922856</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.239428</td>
|
|
<td class="org-right">0.147326</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-6.321734</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.970426</td>
|
|
<td class="org-right">0.187114</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-3.317107</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.550158</td>
|
|
<td class="org-right">0.163352</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-4.296993</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.050474</td>
|
|
<td class="org-right">0.179383</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-4.152363</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.672579</td>
|
|
<td class="org-right">0.246733</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">1.715282</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.300701</td>
|
|
<td class="org-right">0.379706</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-5.832266</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.325400</td>
|
|
<td class="org-right">0.153885</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-6.346952</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.160130</td>
|
|
<td class="org-right">0.182716</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-11.284931</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.216285</td>
|
|
<td class="org-right">0.347216</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-42.158747</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.606253</td>
|
|
<td class="org-right">0.115492</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.456402</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.277898</td>
|
|
<td class="org-right">0.816237</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-20.558971</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.974313</td>
|
|
<td class="org-right">0.238632</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-2.740794</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.942689</td>
|
|
<td class="org-right">0.207008</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-1.877254</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.584612</td>
|
|
<td class="org-right">0.353781</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-5.784830</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.227515</td>
|
|
<td class="org-right">0.501534</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-8.449969</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.919708</td>
|
|
<td class="org-right">0.282671</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-15.078155</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9.53</td>
|
|
<td class="org-right">-9.21</td>
|
|
<td class="org-right">7.91</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org712bb2e"></a>PBE0<br />
|
|
<div class="outline-text-5" id="text-2-5-2-3">
|
|
<table id="orgd6132f9" 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">-0.994318</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">-5.421146</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">-14.948397</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">-24.189146</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">-0.499431</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">-0.200948</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">-9.790708</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">-0.179543</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">-15.897980</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">-6.467798</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">-10.116079</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">-3.766144</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">-1.563416</td>
|
|
<td class="org-right">0.069667</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-6.107710</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.469009</td>
|
|
<td class="org-right">0.627855</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-9.126831</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.729397</td>
|
|
<td class="org-right">0.889383</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-6.034906</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.969664</td>
|
|
<td class="org-right">1.130787</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-3.835669</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.051735</td>
|
|
<td class="org-right">0.131158</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.720354</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.697562</td>
|
|
<td class="org-right">0.277555</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-7.119041</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.730766</td>
|
|
<td class="org-right">0.310759</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">4.178584</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.410762</td>
|
|
<td class="org-right">0.491324</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">0.328793</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.489249</td>
|
|
<td class="org-right">0.621414</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-6.015040</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.084052</td>
|
|
<td class="org-right">0.665184</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-3.210638</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.481772</td>
|
|
<td class="org-right">0.269918</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-11.848704</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.707474</td>
|
|
<td class="org-right">0.388349</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-15.908271</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.808272</td>
|
|
<td class="org-right">0.591167</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-18.971563</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.789677</td>
|
|
<td class="org-right">0.252453</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-13.521048</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.976361</td>
|
|
<td class="org-right">0.079568</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-9.056149</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.215130</td>
|
|
<td class="org-right">0.077587</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-14.126921</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.930958</td>
|
|
<td class="org-right">0.084582</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-12.624402</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.413376</td>
|
|
<td class="org-right">0.035084</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-17.015433</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.896206</td>
|
|
<td class="org-right">0.578219</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-11.597073</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.243034</td>
|
|
<td class="org-right">0.346193</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-16.131389</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.181595</td>
|
|
<td class="org-right">0.386774</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-26.748059</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.394289</td>
|
|
<td class="org-right">0.279349</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-7.938658</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.112980</td>
|
|
<td class="org-right">0.796131</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-14.162344</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.277123</td>
|
|
<td class="org-right">0.742176</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-9.302473</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.188403</td>
|
|
<td class="org-right">0.477119</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-12.412831</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.247789</td>
|
|
<td class="org-right">0.429232</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-9.706149</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.610641</td>
|
|
<td class="org-right">0.162814</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-5.136966</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.893575</td>
|
|
<td class="org-right">0.204998</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-13.241447</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.582495</td>
|
|
<td class="org-right">0.236687</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-17.578181</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.429515</td>
|
|
<td class="org-right">0.027619</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.079069</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.584862</td>
|
|
<td class="org-right">0.194768</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-17.088359</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.783495</td>
|
|
<td class="org-right">0.083116</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-5.844810</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.915794</td>
|
|
<td class="org-right">0.334378</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-18.964545</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.245726</td>
|
|
<td class="org-right">0.666587</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-20.715792</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.422715</td>
|
|
<td class="org-right">0.132576</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-0.579621</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.073067</td>
|
|
<td class="org-right">0.283498</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-4.331116</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.745934</td>
|
|
<td class="org-right">0.456934</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-11.650536</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.910568</td>
|
|
<td class="org-right">0.221880</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-14.194094</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.388297</td>
|
|
<td class="org-right">0.029211</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">1.512975</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.275186</td>
|
|
<td class="org-right">0.147246</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-6.371465</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.969016</td>
|
|
<td class="org-right">0.173056</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-12.138469</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.557417</td>
|
|
<td class="org-right">0.160007</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-6.396441</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.099744</td>
|
|
<td class="org-right">0.164149</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-13.711721</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.705875</td>
|
|
<td class="org-right">0.239216</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-3.002098</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.337411</td>
|
|
<td class="org-right">0.371321</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-11.093813</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.385501</td>
|
|
<td class="org-right">0.153343</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-6.687206</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.187489</td>
|
|
<td class="org-right">0.173431</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-17.111743</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.244171</td>
|
|
<td class="org-right">0.332133</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-51.623428</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.648771</td>
|
|
<td class="org-right">0.116482</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-2.835333</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.344420</td>
|
|
<td class="org-right">0.815547</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-20.992322</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.995147</td>
|
|
<td class="org-right">0.230141</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-8.069434</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.972367</td>
|
|
<td class="org-right">0.207361</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-1.655782</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.614139</td>
|
|
<td class="org-right">0.349702</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-8.344468</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.258532</td>
|
|
<td class="org-right">0.494664</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-12.760999</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.928931</td>
|
|
<td class="org-right">0.264807</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-26.288172</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">11.20</td>
|
|
<td class="org-right">-10.98</td>
|
|
<td class="org-right">8.68</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org57d5972"></a>B3LYP<br />
|
|
<div class="outline-text-5" id="text-2-5-2-4">
|
|
<table id="org0140532" 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">-0.998136</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">-5.431412</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">-14.958096</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">-24.222499</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">-0.500253</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">-0.200391</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">-9.799156</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">-0.179112</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">-15.920208</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">-6.464518</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">-10.120165</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">-3.766224</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">-1.571692</td>
|
|
<td class="org-right">0.073303</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-3.825922</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.477544</td>
|
|
<td class="org-right">0.614215</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-17.686218</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.739894</td>
|
|
<td class="org-right">0.876060</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-14.395056</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.980872</td>
|
|
<td class="org-right">1.116533</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-12.780420</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.065520</td>
|
|
<td class="org-right">0.133856</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-0.027889</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.714134</td>
|
|
<td class="org-right">0.282217</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-4.193516</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.735275</td>
|
|
<td class="org-right">0.303358</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-0.465871</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.419748</td>
|
|
<td class="org-right">0.487578</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-2.021549</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.501275</td>
|
|
<td class="org-right">0.611009</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-12.544429</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.095463</td>
|
|
<td class="org-right">0.663040</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-4.555422</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.494947</td>
|
|
<td class="org-right">0.264379</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-15.324218</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.734424</td>
|
|
<td class="org-right">0.382804</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-19.387516</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.847080</td>
|
|
<td class="org-right">0.575252</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-28.958440</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.797931</td>
|
|
<td class="org-right">0.246354</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-17.348432</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.990079</td>
|
|
<td class="org-right">0.073886</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-12.621473</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.257406</td>
|
|
<td class="org-right">0.076811</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-14.613891</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.960845</td>
|
|
<td class="org-right">0.082540</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-13.905499</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.486531</td>
|
|
<td class="org-right">0.041533</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-12.968601</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.924738</td>
|
|
<td class="org-right">0.572612</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-15.115297</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.269507</td>
|
|
<td class="org-right">0.348793</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-14.499605</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.231658</td>
|
|
<td class="org-right">0.390736</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-24.261910</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.402655</td>
|
|
<td class="org-right">0.281985</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-6.284520</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.142533</td>
|
|
<td class="org-right">0.789903</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-18.070330</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.285654</td>
|
|
<td class="org-right">0.733067</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-15.018499</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.204026</td>
|
|
<td class="org-right">0.473206</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-14.868506</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.274671</td>
|
|
<td class="org-right">0.422798</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-13.743833</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.620958</td>
|
|
<td class="org-right">0.162609</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-5.265529</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.929058</td>
|
|
<td class="org-right">0.206307</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-12.420602</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.613929</td>
|
|
<td class="org-right">0.235372</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-18.403511</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.432168</td>
|
|
<td class="org-right">0.031385</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-4.716027</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.624234</td>
|
|
<td class="org-right">0.201344</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-12.962157</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.794310</td>
|
|
<td class="org-right">0.093666</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">0.775841</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.935745</td>
|
|
<td class="org-right">0.337433</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-17.047592</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.269483</td>
|
|
<td class="org-right">0.670161</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-18.473055</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.435276</td>
|
|
<td class="org-right">0.135868</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">1.485985</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.088339</td>
|
|
<td class="org-right">0.288679</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-1.080166</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.762250</td>
|
|
<td class="org-right">0.462337</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-8.259916</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.941999</td>
|
|
<td class="org-right">0.222635</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-13.720627</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390663</td>
|
|
<td class="org-right">0.032439</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">3.538531</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.286310</td>
|
|
<td class="org-right">0.149102</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-5.207230</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.011133</td>
|
|
<td class="org-right">0.170717</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-13.606397</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.582737</td>
|
|
<td class="org-right">0.162277</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-4.971952</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.098680</td>
|
|
<td class="org-right">0.169644</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-10.263348</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.712417</td>
|
|
<td class="org-right">0.247394</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">2.129876</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.347350</td>
|
|
<td class="org-right">0.382075</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-4.345558</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.387748</td>
|
|
<td class="org-right">0.147418</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-10.405389</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.211855</td>
|
|
<td class="org-right">0.171481</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-18.335010</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.286626</td>
|
|
<td class="org-right">0.326044</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-55.444250</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.645154</td>
|
|
<td class="org-right">0.112706</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-5.204294</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.364090</td>
|
|
<td class="org-right">0.830127</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-11.842896</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.007363</td>
|
|
<td class="org-right">0.240635</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-1.484352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.976415</td>
|
|
<td class="org-right">0.209686</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-0.196828</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.625722</td>
|
|
<td class="org-right">0.358740</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-2.673003</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.276243</td>
|
|
<td class="org-right">0.509010</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-3.759095</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.957807</td>
|
|
<td class="org-right">0.271375</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-22.166550</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">11.27</td>
|
|
<td class="org-right">-10.98</td>
|
|
<td class="org-right">9.59</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org702c531" class="outline-4">
|
|
<h4 id="org702c531"><span class="section-number-4">2.5.3</span> \(\mu=0\)</h4>
|
|
<div class="outline-text-4" id="text-2-5-3">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org6d10331"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-5-3-1">
|
|
<table id="orgb925934" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </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>
|
|
<td class="org-right">7</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.415027</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">22</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.939960</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.186522</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.497463</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.200622</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.781515</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.179437</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.892659</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">30</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.462474</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">12</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.108694</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.762593</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">21</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.558664</td>
|
|
<td class="org-right">0.067953</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-7.183403</td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.471515</td>
|
|
<td class="org-right">0.646535</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">2.594724</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.724919</td>
|
|
<td class="org-right">0.905013</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">3.773372</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.956874</td>
|
|
<td class="org-right">1.142042</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">3.226464</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.046757</td>
|
|
<td class="org-right">0.134267</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.230129</td>
|
|
<td class="org-right">16</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.693162</td>
|
|
<td class="org-right">0.283209</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-3.571043</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.718171</td>
|
|
<td class="org-right">0.308218</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">2.583914</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.400803</td>
|
|
<td class="org-right">0.493387</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">1.623267</td>
|
|
<td class="org-right">34</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.480882</td>
|
|
<td class="org-right">0.633506</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">1.572723</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.075889</td>
|
|
<td class="org-right">0.671010</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">0.445691</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.495478</td>
|
|
<td class="org-right">0.298936</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">6.360200</td>
|
|
<td class="org-right">80</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.720728</td>
|
|
<td class="org-right">0.413042</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-0.413200</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.836668</td>
|
|
<td class="org-right">0.636322</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">9.363959</td>
|
|
<td class="org-right">99</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.798359</td>
|
|
<td class="org-right">0.274638</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">0.400572</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.973613</td>
|
|
<td class="org-right">0.093693</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-0.192680</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.225326</td>
|
|
<td class="org-right">0.098844</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-0.788330</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.939687</td>
|
|
<td class="org-right">0.107068</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">1.485702</td>
|
|
<td class="org-right">139</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.441566</td>
|
|
<td class="org-right">0.068522</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">3.967041</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.906390</td>
|
|
<td class="org-right">0.603778</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">4.441495</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.246557</td>
|
|
<td class="org-right">0.358972</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-8.112291</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.201845</td>
|
|
<td class="org-right">0.421601</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-4.894030</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.389511</td>
|
|
<td class="org-right">0.285891</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.833390</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.114466</td>
|
|
<td class="org-right">0.816928</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-1.111846</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.268034</td>
|
|
<td class="org-right">0.754461</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-1.593168</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.198138</td>
|
|
<td class="org-right">0.504133</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">4.538815</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.259446</td>
|
|
<td class="org-right">0.454297</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">6.022308</td>
|
|
<td class="org-right">75</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.604297</td>
|
|
<td class="org-right">0.166874</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-2.589052</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.897651</td>
|
|
<td class="org-right">0.213666</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-7.802434</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.590525</td>
|
|
<td class="org-right">0.260443</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-2.671322</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428509</td>
|
|
<td class="org-right">0.027266</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.300224</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.593060</td>
|
|
<td class="org-right">0.205916</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-10.092758</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.782437</td>
|
|
<td class="org-right">0.084353</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-5.068356</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.930424</td>
|
|
<td class="org-right">0.367394</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">1.753156</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.248700</td>
|
|
<td class="org-right">0.695818</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-2.372950</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.415491</td>
|
|
<td class="org-right">0.136513</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">1.890457</td>
|
|
<td class="org-right">45</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.068639</td>
|
|
<td class="org-right">0.292198</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">1.128279</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.744005</td>
|
|
<td class="org-right">0.470101</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-3.387745</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.928806</td>
|
|
<td class="org-right">0.254632</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">6.357683</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.388056</td>
|
|
<td class="org-right">0.029181</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">1.494119</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.268927</td>
|
|
<td class="org-right">0.149530</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-4.938570</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.991110</td>
|
|
<td class="org-right">0.205792</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">8.403459</td>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.556950</td>
|
|
<td class="org-right">0.166828</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-2.116121</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.107745</td>
|
|
<td class="org-right">0.182797</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-2.009646</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.698555</td>
|
|
<td class="org-right">0.241155</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-1.785277</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.331759</td>
|
|
<td class="org-right">0.376896</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-7.595484</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.387830</td>
|
|
<td class="org-right">0.170442</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">4.042575</td>
|
|
<td class="org-right">39</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.199505</td>
|
|
<td class="org-right">0.198152</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-1.598897</td>
|
|
<td class="org-right">89</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.278140</td>
|
|
<td class="org-right">0.384129</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-18.995528</td>
|
|
<td class="org-right">192</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.647965</td>
|
|
<td class="org-right">0.122779</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">1.116624</td>
|
|
<td class="org-right">48</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.327554</td>
|
|
<td class="org-right">0.817591</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-19.709209</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.991589</td>
|
|
<td class="org-right">0.234071</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-5.603195</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.962884</td>
|
|
<td class="org-right">0.205365</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-2.908299</td>
|
|
<td class="org-right">41</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.603916</td>
|
|
<td class="org-right">0.348935</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-8.826063</td>
|
|
<td class="org-right">67</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.249339</td>
|
|
<td class="org-right">0.496894</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-11.361548</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.946413</td>
|
|
<td class="org-right">0.291161</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-9.750901</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">4.53</td>
|
|
<td class="org-right">-1.66</td>
|
|
<td class="org-right">5.91</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org27f7fd3"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-3-2">
|
|
<table id="org5fe5dc3" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-0.998148</td>
|
|
<td class="org-right">0.000092</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000130</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">7</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.416660</td>
|
|
<td class="org-right">0.000115</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>
|
|
<td class="org-right">22</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.941027</td>
|
|
<td class="org-right">0.000238</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000337</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.188696</td>
|
|
<td class="org-right">0.000307</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000434</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500031</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196316</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.788967</td>
|
|
<td class="org-right">0.000036</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>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182137</td>
|
|
<td class="org-right">0.000024</td>
|
|
<td class="org-right">0.000000</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.892761</td>
|
|
<td class="org-right">0.000165</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000234</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">30</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.462282</td>
|
|
<td class="org-right">0.000147</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000208</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">12</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.108631</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>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.758637</td>
|
|
<td class="org-right">0.000127</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000179</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">21</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.577615</td>
|
|
<td class="org-right">0.000141</td>
|
|
<td class="org-right">0.079436</td>
|
|
<td class="org-right">0.000169</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">0.022764</td>
|
|
<td class="org-right">0.105989</td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.484315</td>
|
|
<td class="org-right">0.000151</td>
|
|
<td class="org-right">0.650934</td>
|
|
<td class="org-right">0.000277</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">5.355209</td>
|
|
<td class="org-right">0.173910</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.739259</td>
|
|
<td class="org-right">0.000229</td>
|
|
<td class="org-right">0.905816</td>
|
|
<td class="org-right">0.000332</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">4.277377</td>
|
|
<td class="org-right">0.208402</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.981071</td>
|
|
<td class="org-right">0.000333</td>
|
|
<td class="org-right">1.147568</td>
|
|
<td class="org-right">0.000419</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">6.694192</td>
|
|
<td class="org-right">0.262996</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.049268</td>
|
|
<td class="org-right">0.000196</td>
|
|
<td class="org-right">0.132578</td>
|
|
<td class="org-right">0.000228</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-0.829728</td>
|
|
<td class="org-right">0.142843</td>
|
|
<td class="org-right">16</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.703492</td>
|
|
<td class="org-right">0.000238</td>
|
|
<td class="org-right">0.286770</td>
|
|
<td class="org-right">0.000266</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-1.336311</td>
|
|
<td class="org-right">0.167125</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.724996</td>
|
|
<td class="org-right">0.000269</td>
|
|
<td class="org-right">0.308275</td>
|
|
<td class="org-right">0.000295</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">2.619917</td>
|
|
<td class="org-right">0.185176</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.412882</td>
|
|
<td class="org-right">0.000292</td>
|
|
<td class="org-right">0.496130</td>
|
|
<td class="org-right">0.000318</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">3.344668</td>
|
|
<td class="org-right">0.199835</td>
|
|
<td class="org-right">34</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.489205</td>
|
|
<td class="org-right">0.000399</td>
|
|
<td class="org-right">0.631425</td>
|
|
<td class="org-right">0.000482</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">0.266960</td>
|
|
<td class="org-right">0.302320</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.092108</td>
|
|
<td class="org-right">0.000399</td>
|
|
<td class="org-right">0.675326</td>
|
|
<td class="org-right">0.000421</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">3.153570</td>
|
|
<td class="org-right">0.264435</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.485848</td>
|
|
<td class="org-right">0.000492</td>
|
|
<td class="org-right">0.280221</td>
|
|
<td class="org-right">0.000507</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-5.383274</td>
|
|
<td class="org-right">0.317893</td>
|
|
<td class="org-right">80</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.720292</td>
|
|
<td class="org-right">0.000637</td>
|
|
<td class="org-right">0.410872</td>
|
|
<td class="org-right">0.000668</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-1.774827</td>
|
|
<td class="org-right">0.419105</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.821311</td>
|
|
<td class="org-right">0.000457</td>
|
|
<td class="org-right">0.619130</td>
|
|
<td class="org-right">0.000576</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-1.424287</td>
|
|
<td class="org-right">0.361548</td>
|
|
<td class="org-right">99</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.791296</td>
|
|
<td class="org-right">0.000506</td>
|
|
<td class="org-right">0.266005</td>
|
|
<td class="org-right">0.000549</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-5.016926</td>
|
|
<td class="org-right">0.344390</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.970408</td>
|
|
<td class="org-right">0.000318</td>
|
|
<td class="org-right">0.088353</td>
|
|
<td class="org-right">0.000573</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-3.543283</td>
|
|
<td class="org-right">0.359273</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.217307</td>
|
|
<td class="org-right">0.000473</td>
|
|
<td class="org-right">0.087584</td>
|
|
<td class="org-right">0.000612</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-7.853689</td>
|
|
<td class="org-right">0.384201</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.922660</td>
|
|
<td class="org-right">0.000313</td>
|
|
<td class="org-right">0.088872</td>
|
|
<td class="org-right">0.000426</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-9.932428</td>
|
|
<td class="org-right">0.267499</td>
|
|
<td class="org-right">139</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.419510</td>
|
|
<td class="org-right">0.000441</td>
|
|
<td class="org-right">0.042118</td>
|
|
<td class="org-right">0.000756</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-12.601453</td>
|
|
<td class="org-right">0.474402</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.905562</td>
|
|
<td class="org-right">0.000327</td>
|
|
<td class="org-right">0.596081</td>
|
|
<td class="org-right">0.000386</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-0.388687</td>
|
|
<td class="org-right">0.242254</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.253644</td>
|
|
<td class="org-right">0.000357</td>
|
|
<td class="org-right">0.360822</td>
|
|
<td class="org-right">0.000395</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-6.951452</td>
|
|
<td class="org-right">0.247730</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.191401</td>
|
|
<td class="org-right">0.000427</td>
|
|
<td class="org-right">0.405818</td>
|
|
<td class="org-right">0.000541</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-14.797733</td>
|
|
<td class="org-right">0.339586</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.395361</td>
|
|
<td class="org-right">0.000322</td>
|
|
<td class="org-right">0.286668</td>
|
|
<td class="org-right">0.000370</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.345828</td>
|
|
<td class="org-right">0.232243</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.124994</td>
|
|
<td class="org-right">0.000490</td>
|
|
<td class="org-right">0.815451</td>
|
|
<td class="org-right">0.000535</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-2.039009</td>
|
|
<td class="org-right">0.335828</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.280515</td>
|
|
<td class="org-right">0.000406</td>
|
|
<td class="org-right">0.755102</td>
|
|
<td class="org-right">0.000465</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-1.191089</td>
|
|
<td class="org-right">0.291560</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.202168</td>
|
|
<td class="org-right">0.000572</td>
|
|
<td class="org-right">0.496510</td>
|
|
<td class="org-right">0.000585</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-0.244593</td>
|
|
<td class="org-right">0.366861</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.249935</td>
|
|
<td class="org-right">0.000774</td>
|
|
<td class="org-right">0.440484</td>
|
|
<td class="org-right">0.000800</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-2.645570</td>
|
|
<td class="org-right">0.501756</td>
|
|
<td class="org-right">75</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.609712</td>
|
|
<td class="org-right">0.000275</td>
|
|
<td class="org-right">0.168654</td>
|
|
<td class="org-right">0.000364</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.472270</td>
|
|
<td class="org-right">0.228279</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.906034</td>
|
|
<td class="org-right">0.000455</td>
|
|
<td class="org-right">0.217308</td>
|
|
<td class="org-right">0.000549</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-5.517341</td>
|
|
<td class="org-right">0.344784</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.584385</td>
|
|
<td class="org-right">0.000377</td>
|
|
<td class="org-right">0.250566</td>
|
|
<td class="org-right">0.000476</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-8.869252</td>
|
|
<td class="org-right">0.298768</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.427876</td>
|
|
<td class="org-right">0.000084</td>
|
|
<td class="org-right">0.035245</td>
|
|
<td class="org-right">0.000089</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-2.293696</td>
|
|
<td class="org-right">0.055644</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.603768</td>
|
|
<td class="org-right">0.000419</td>
|
|
<td class="org-right">0.218757</td>
|
|
<td class="org-right">0.000519</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-2.035264</td>
|
|
<td class="org-right">0.325981</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.787812</td>
|
|
<td class="org-right">0.000083</td>
|
|
<td class="org-right">0.091466</td>
|
|
<td class="org-right">0.000086</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.605086</td>
|
|
<td class="org-right">0.053909</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.928185</td>
|
|
<td class="org-right">0.000613</td>
|
|
<td class="org-right">0.350251</td>
|
|
<td class="org-right">0.000617</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-9.004438</td>
|
|
<td class="org-right">0.387145</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.255178</td>
|
|
<td class="org-right">0.000375</td>
|
|
<td class="org-right">0.677120</td>
|
|
<td class="org-right">0.000388</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-14.106114</td>
|
|
<td class="org-right">0.243589</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.417399</td>
|
|
<td class="org-right">0.000228</td>
|
|
<td class="org-right">0.128401</td>
|
|
<td class="org-right">0.000232</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-3.199541</td>
|
|
<td class="org-right">0.145362</td>
|
|
<td class="org-right">45</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.073019</td>
|
|
<td class="org-right">0.000082</td>
|
|
<td class="org-right">0.283990</td>
|
|
<td class="org-right">0.000097</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-4.022326</td>
|
|
<td class="org-right">0.060564</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.755605</td>
|
|
<td class="org-right">0.000347</td>
|
|
<td class="org-right">0.466545</td>
|
|
<td class="org-right">0.000353</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-5.619208</td>
|
|
<td class="org-right">0.221255</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.910194</td>
|
|
<td class="org-right">0.000669</td>
|
|
<td class="org-right">0.228466</td>
|
|
<td class="org-right">0.000690</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-10.061467</td>
|
|
<td class="org-right">0.433014</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.391131</td>
|
|
<td class="org-right">0.000091</td>
|
|
<td class="org-right">0.026858</td>
|
|
<td class="org-right">0.000103</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">0.036634</td>
|
|
<td class="org-right">0.064662</td>
|
|
<td class="org-right">5</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">0.158465</td>
|
|
<td class="org-right">0.001829</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">0.668304</td>
|
|
<td class="org-right">1.147535</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.964858</td>
|
|
<td class="org-right">0.000879</td>
|
|
<td class="org-right">0.179337</td>
|
|
<td class="org-right">0.000939</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-8.197267</td>
|
|
<td class="org-right">0.589424</td>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.557607</td>
|
|
<td class="org-right">0.000305</td>
|
|
<td class="org-right">0.164816</td>
|
|
<td class="org-right">0.000348</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.378615</td>
|
|
<td class="org-right">0.218269</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.097772</td>
|
|
<td class="org-right">0.000437</td>
|
|
<td class="org-right">0.173209</td>
|
|
<td class="org-right">0.000527</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-8.026652</td>
|
|
<td class="org-right">0.330702</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.702449</td>
|
|
<td class="org-right">0.000290</td>
|
|
<td class="org-right">0.240107</td>
|
|
<td class="org-right">0.000327</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-2.443158</td>
|
|
<td class="org-right">0.205081</td>
|
|
<td class="org-right">35</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.340935</td>
|
|
<td class="org-right">0.000453</td>
|
|
<td class="org-right">0.378561</td>
|
|
<td class="org-right">0.000480</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-6.550546</td>
|
|
<td class="org-right">0.301126</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.374718</td>
|
|
<td class="org-right">0.000620</td>
|
|
<td class="org-right">0.157456</td>
|
|
<td class="org-right">0.000717</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-4.106672</td>
|
|
<td class="org-right">0.449728</td>
|
|
<td class="org-right">39</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.188905</td>
|
|
<td class="org-right">0.000740</td>
|
|
<td class="org-right">0.187514</td>
|
|
<td class="org-right">0.000780</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-8.274629</td>
|
|
<td class="org-right">0.489251</td>
|
|
<td class="org-right">89</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.271831</td>
|
|
<td class="org-right">0.000759</td>
|
|
<td class="org-right">0.377679</td>
|
|
<td class="org-right">0.000847</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-23.042908</td>
|
|
<td class="org-right">0.531638</td>
|
|
<td class="org-right">192</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.631237</td>
|
|
<td class="org-right">0.000129</td>
|
|
<td class="org-right">0.113964</td>
|
|
<td class="org-right">0.000285</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-4.415309</td>
|
|
<td class="org-right">0.178590</td>
|
|
<td class="org-right">48</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.363350</td>
|
|
<td class="org-right">0.000519</td>
|
|
<td class="org-right">0.845893</td>
|
|
<td class="org-right">0.000588</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-1.949890</td>
|
|
<td class="org-right">0.368734</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.001084</td>
|
|
<td class="org-right">0.000271</td>
|
|
<td class="org-right">0.242386</td>
|
|
<td class="org-right">0.000301</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-0.385367</td>
|
|
<td class="org-right">0.188852</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.969578</td>
|
|
<td class="org-right">0.000276</td>
|
|
<td class="org-right">0.210880</td>
|
|
<td class="org-right">0.000306</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">0.552077</td>
|
|
<td class="org-right">0.191864</td>
|
|
<td class="org-right">41</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.619669</td>
|
|
<td class="org-right">0.000385</td>
|
|
<td class="org-right">0.360940</td>
|
|
<td class="org-right">0.000409</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-1.292645</td>
|
|
<td class="org-right">0.256902</td>
|
|
<td class="org-right">67</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.273878</td>
|
|
<td class="org-right">0.000571</td>
|
|
<td class="org-right">0.515119</td>
|
|
<td class="org-right">0.000590</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">0.074705</td>
|
|
<td class="org-right">0.370052</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.948315</td>
|
|
<td class="org-right">0.000541</td>
|
|
<td class="org-right">0.296918</td>
|
|
<td class="org-right">0.000580</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-6.138378</td>
|
|
<td class="org-right">0.364006</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">4.61</td>
|
|
<td class="org-right">0.34</td>
|
|
<td class="org-right">-3.62</td>
|
|
<td class="org-right">5.30</td>
|
|
<td class="org-right">0.09</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org41558f0" class="outline-4">
|
|
<h4 id="org41558f0"><span class="section-number-4">2.5.4</span> \(\mu=1/4\)</h4>
|
|
<div class="outline-text-4" id="text-2-5-4">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org70ed2dd"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-5-4-1">
|
|
<table id="org4582d38" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </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>
|
|
<td class="org-right">12</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">9</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">6</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>
|
|
<td class="org-right">41</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>
|
|
<td class="org-right">6</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>
|
|
<td class="org-right">35</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">198</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>
|
|
<td class="org-right">385</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>
|
|
<td class="org-right">2916</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">6</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>
|
|
<td class="org-right">26</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>
|
|
<td class="org-right">1601</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>
|
|
<td class="org-right">95</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>
|
|
<td class="org-right">171</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>
|
|
<td class="org-right">51</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>
|
|
<td class="org-right">184</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>
|
|
<td class="org-right">414</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>
|
|
<td class="org-right">394</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>
|
|
<td class="org-right">20</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>
|
|
<td class="org-right">101</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">193</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">23</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>
|
|
<td class="org-right">150</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>
|
|
<td class="org-right">1684</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>
|
|
<td class="org-right">3354</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>
|
|
<td class="org-right">200</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>
|
|
<td class="org-right">311</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>
|
|
<td class="org-right">42</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>
|
|
<td class="org-right">10</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>
|
|
<td class="org-right">422</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">9</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>
|
|
<td class="org-right">5</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>
|
|
<td class="org-right">48</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>
|
|
<td class="org-right">3322</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">14</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>
|
|
<td class="org-right">9</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>
|
|
<td class="org-right">18</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>
|
|
<td class="org-right">23</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>
|
|
<td class="org-right">92</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>
|
|
<td class="org-right">15</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>
|
|
<td class="org-right">13</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>
|
|
<td class="org-right">804</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>
|
|
<td class="org-right">105</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>
|
|
<td class="org-right">394</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>
|
|
<td class="org-right">1098</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>
|
|
<td class="org-right">254</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>
|
|
<td class="org-right">1604</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>
|
|
<td class="org-right">1389</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>
|
|
<td class="org-right">6367</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>
|
|
<td class="org-right">148</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>
|
|
<td class="org-right">113</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>
|
|
<td class="org-right">290</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>
|
|
<td class="org-right">765</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>
|
|
<td class="org-right">307</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5.55</td>
|
|
<td class="org-right">-4.66</td>
|
|
<td class="org-right">5.52</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgf834ba3"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-4-2">
|
|
<table id="org096ad72" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<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>
|
|
<td class="org-right">12</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">9</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">6</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>
|
|
<td class="org-right">41</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>
|
|
<td class="org-right">6</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>
|
|
<td class="org-right">35</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">198</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>
|
|
<td class="org-right">385</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>
|
|
<td class="org-right">2916</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">6</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>
|
|
<td class="org-right">26</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>
|
|
<td class="org-right">1601</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>
|
|
<td class="org-right">95</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>
|
|
<td class="org-right">171</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>
|
|
<td class="org-right">51</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>
|
|
<td class="org-right">184</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>
|
|
<td class="org-right">414</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>
|
|
<td class="org-right">394</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>
|
|
<td class="org-right">20</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>
|
|
<td class="org-right">101</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">193</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>
|
|
<td class="org-right">8</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>
|
|
<td class="org-right">23</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>
|
|
<td class="org-right">150</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>
|
|
<td class="org-right">1684</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>
|
|
<td class="org-right">3354</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>
|
|
<td class="org-right">200</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>
|
|
<td class="org-right">311</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>
|
|
<td class="org-right">42</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>
|
|
<td class="org-right">10</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>
|
|
<td class="org-right">422</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">9</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>
|
|
<td class="org-right">5</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>
|
|
<td class="org-right">48</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>
|
|
<td class="org-right">3322</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>
|
|
<td class="org-right">7</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>
|
|
<td class="org-right">14</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>
|
|
<td class="org-right">9</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>
|
|
<td class="org-right">18</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>
|
|
<td class="org-right">23</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>
|
|
<td class="org-right">92</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>
|
|
<td class="org-right">15</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>
|
|
<td class="org-right">13</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>
|
|
<td class="org-right">804</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>
|
|
<td class="org-right">105</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>
|
|
<td class="org-right">394</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>
|
|
<td class="org-right">1098</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>
|
|
<td class="org-right">254</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>
|
|
<td class="org-right">1604</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>
|
|
<td class="org-right">1389</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>
|
|
<td class="org-right">6367</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>
|
|
<td class="org-right">148</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>
|
|
<td class="org-right">113</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>
|
|
<td class="org-right">290</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>
|
|
<td class="org-right">765</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>
|
|
<td class="org-right">307</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">4.04</td>
|
|
<td class="org-right">0.37</td>
|
|
<td class="org-right">-3.13</td>
|
|
<td class="org-right">4.88</td>
|
|
<td class="org-right">0.10</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org61de5b5" class="outline-4">
|
|
<h4 id="org61de5b5"><span class="section-number-4">2.5.5</span> \(\mu=1/2\)</h4>
|
|
<div class="outline-text-4" id="text-2-5-5">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org943f978"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-5-5-1">
|
|
<table id="orgeb49e94" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">64</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>
|
|
<td class="org-right">461</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>
|
|
<td class="org-right">47</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">55</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">107</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>
|
|
<td class="org-right">159</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>
|
|
<td class="org-right">243</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>
|
|
<td class="org-right">129</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>
|
|
<td class="org-right">123</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>
|
|
<td class="org-right">9728</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>
|
|
<td class="org-right">23964</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>
|
|
<td class="org-right">91784</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>
|
|
<td class="org-right">563</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>
|
|
<td class="org-right">835</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>
|
|
<td class="org-right">1246</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>
|
|
<td class="org-right">1237</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>
|
|
<td class="org-right">49757</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>
|
|
<td class="org-right">6627</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>
|
|
<td class="org-right">11031</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>
|
|
<td class="org-right">5235</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>
|
|
<td class="org-right">36066</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>
|
|
<td class="org-right">24821</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>
|
|
<td class="org-right">12189</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>
|
|
<td class="org-right">13567</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>
|
|
<td class="org-right">12137</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>
|
|
<td class="org-right">1743</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>
|
|
<td class="org-right">11335</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>
|
|
<td class="org-right">942</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>
|
|
<td class="org-right">30977</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>
|
|
<td class="org-right">2744</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>
|
|
<td class="org-right">55296</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>
|
|
<td class="org-right">212599</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>
|
|
<td class="org-right">6486</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>
|
|
<td class="org-right">26176</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>
|
|
<td class="org-right">1519</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>
|
|
<td class="org-right">278</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>
|
|
<td class="org-right">25000</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">402</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>
|
|
<td class="org-right">22</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>
|
|
<td class="org-right">3285</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>
|
|
<td class="org-right">96249</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>
|
|
<td class="org-right">571</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>
|
|
<td class="org-right">1273</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>
|
|
<td class="org-right">2702</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>
|
|
<td class="org-right">5339</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>
|
|
<td class="org-right">20</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>
|
|
<td class="org-right">2786</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>
|
|
<td class="org-right">4817</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>
|
|
<td class="org-right">390</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>
|
|
<td class="org-right">75540</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>
|
|
<td class="org-right">3474</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>
|
|
<td class="org-right">6617</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>
|
|
<td class="org-right">85880</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>
|
|
<td class="org-right">19128</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>
|
|
<td class="org-right">107472</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>
|
|
<td class="org-right">34421</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>
|
|
<td class="org-right">883316</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>
|
|
<td class="org-right">1591</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>
|
|
<td class="org-right">1938</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>
|
|
<td class="org-right">5032</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>
|
|
<td class="org-right">10672</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>
|
|
<td class="org-right">13428</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">13.42</td>
|
|
<td class="org-right">-13.27</td>
|
|
<td class="org-right">7.36</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org4816348"></a>DMC without Jastrow<br />
|
|
<div class="outline-text-5" id="text-2-5-5-2">
|
|
<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" />
|
|
|
|
<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">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">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">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">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">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">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">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">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">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">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">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">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>
|
|
|
|
<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">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>
|
|
</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="org0d51bca"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-5-3">
|
|
<table id="org06b6f60" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">64</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>
|
|
<td class="org-right">461</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>
|
|
<td class="org-right">47</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">55</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">107</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>
|
|
<td class="org-right">159</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>
|
|
<td class="org-right">243</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>
|
|
<td class="org-right">129</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>
|
|
<td class="org-right">123</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>
|
|
<td class="org-right">9728</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>
|
|
<td class="org-right">23964</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>
|
|
<td class="org-right">91784</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>
|
|
<td class="org-right">563</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>
|
|
<td class="org-right">835</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>
|
|
<td class="org-right">1246</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>
|
|
<td class="org-right">1237</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>
|
|
<td class="org-right">49757</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>
|
|
<td class="org-right">6627</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>
|
|
<td class="org-right">11031</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>
|
|
<td class="org-right">5235</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>
|
|
<td class="org-right">36066</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>
|
|
<td class="org-right">24821</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>
|
|
<td class="org-right">12189</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>
|
|
<td class="org-right">13567</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>
|
|
<td class="org-right">12137</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>
|
|
<td class="org-right">1743</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>
|
|
<td class="org-right">11335</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>
|
|
<td class="org-right">942</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>
|
|
<td class="org-right">30977</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>
|
|
<td class="org-right">2744</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>
|
|
<td class="org-right">55296</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>
|
|
<td class="org-right">212599</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>
|
|
<td class="org-right">6486</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>
|
|
<td class="org-right">26176</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>
|
|
<td class="org-right">1519</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>
|
|
<td class="org-right">278</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>
|
|
<td class="org-right">25000</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">402</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>
|
|
<td class="org-right">22</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>
|
|
<td class="org-right">3285</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>
|
|
<td class="org-right">96249</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>
|
|
<td class="org-right">571</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>
|
|
<td class="org-right">1273</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>
|
|
<td class="org-right">2702</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>
|
|
<td class="org-right">5339</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>
|
|
<td class="org-right">20</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>
|
|
<td class="org-right">2786</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>
|
|
<td class="org-right">4817</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>
|
|
<td class="org-right">390</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>
|
|
<td class="org-right">75540</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>
|
|
<td class="org-right">3474</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>
|
|
<td class="org-right">6617</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>
|
|
<td class="org-right">85880</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>
|
|
<td class="org-right">19128</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>
|
|
<td class="org-right">107472</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>
|
|
<td class="org-right">34421</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>
|
|
<td class="org-right">883316</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>
|
|
<td class="org-right">1591</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>
|
|
<td class="org-right">1938</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>
|
|
<td class="org-right">5032</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>
|
|
<td class="org-right">10672</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>
|
|
<td class="org-right">13428</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">3.74</td>
|
|
<td class="org-right">0.35</td>
|
|
<td class="org-right">-3.53</td>
|
|
<td class="org-right">4.03</td>
|
|
<td class="org-right">0.23</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org57393f5" class="outline-4">
|
|
<h4 id="org57393f5"><span class="section-number-4">2.5.6</span> \(\mu=1\)</h4>
|
|
<div class="outline-text-4" id="text-2-5-6">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org4af5c6d"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-5-6-1">
|
|
<table id="orge0d3e2c" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </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>
|
|
<td class="org-right">10</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>
|
|
<td class="org-right">154</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>
|
|
<td class="org-right">899</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>
|
|
<td class="org-right">294</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">118</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">291</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>
|
|
<td class="org-right">922</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>
|
|
<td class="org-right">1126</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>
|
|
<td class="org-right">282</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.556367</td>
|
|
<td class="org-right">0.057841</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-13.528518</td>
|
|
<td class="org-right">226</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>
|
|
<td class="org-right">421452</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>
|
|
<td class="org-right">3346530</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>
|
|
<td class="org-right">10660003</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>
|
|
<td class="org-right">1872</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>
|
|
<td class="org-right">5231</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>
|
|
<td class="org-right">4908</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>
|
|
<td class="org-right">26089</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>
|
|
<td class="org-right">15279804</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>
|
|
<td class="org-right">240746</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>
|
|
<td class="org-right">307534</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>
|
|
<td class="org-right">220058</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>
|
|
<td class="org-right">10685733</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>
|
|
<td class="org-right">820828</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>
|
|
<td class="org-right">3156929</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>
|
|
<td class="org-right">651358</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>
|
|
<td class="org-right">1296735</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>
|
|
<td class="org-right">11952</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>
|
|
<td class="org-right">1357368</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>
|
|
<td class="org-right">6136</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>
|
|
<td class="org-right">3209365</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>
|
|
<td class="org-right">25567</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>
|
|
<td class="org-right">16305839</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>
|
|
<td class="org-right">14045275</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>
|
|
<td class="org-right">389108</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>
|
|
<td class="org-right">1449983</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>
|
|
<td class="org-right">12311</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>
|
|
<td class="org-right">1645</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>
|
|
<td class="org-right">3157539</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>
|
|
<td class="org-right">20</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>
|
|
<td class="org-right">3309</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>
|
|
<td class="org-right">40</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>
|
|
<td class="org-right">94334</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>
|
|
<td class="org-right">12661156</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>
|
|
<td class="org-right">2294</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>
|
|
<td class="org-right">7349</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>
|
|
<td class="org-right">51847</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>
|
|
<td class="org-right">166433</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>
|
|
<td class="org-right">42</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>
|
|
<td class="org-right">17678</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>
|
|
<td class="org-right">262685</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>
|
|
<td class="org-right">2457</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>
|
|
<td class="org-right">1508743</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>
|
|
<td class="org-right">29240</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>
|
|
<td class="org-right">131147</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>
|
|
<td class="org-right">10826625</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>
|
|
<td class="org-right">2404537</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>
|
|
<td class="org-right">10814232</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>
|
|
<td class="org-right">661498</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>
|
|
<td class="org-right">15020870</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>
|
|
<td class="org-right">6400</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>
|
|
<td class="org-right">9059</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>
|
|
<td class="org-right">57778</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>
|
|
<td class="org-right">400063</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>
|
|
<td class="org-right">226347</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">17.07</td>
|
|
<td class="org-right">-16.92</td>
|
|
<td class="org-right">9.83</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org146bfaa"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-6-2">
|
|
<table id="org3d92fc9" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<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>
|
|
<td class="org-right">10</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>
|
|
<td class="org-right">154</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>
|
|
<td class="org-right">899</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>
|
|
<td class="org-right">294</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">118</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">291</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>
|
|
<td class="org-right">922</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>
|
|
<td class="org-right">1126</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>
|
|
<td class="org-right">282</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.579250</td>
|
|
<td class="org-right">0.000937</td>
|
|
<td class="org-right">0.071314</td>
|
|
<td class="org-right">0.000938</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-5.073920</td>
|
|
<td class="org-right">0.588319</td>
|
|
<td class="org-right">226</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>
|
|
<td class="org-right">421452</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>
|
|
<td class="org-right">3346530</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>
|
|
<td class="org-right">10660003</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>
|
|
<td class="org-right">1872</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>
|
|
<td class="org-right">5231</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>
|
|
<td class="org-right">4908</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>
|
|
<td class="org-right">26089</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>
|
|
<td class="org-right">15279804</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>
|
|
<td class="org-right">240746</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>
|
|
<td class="org-right">307534</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>
|
|
<td class="org-right">220058</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>
|
|
<td class="org-right">10685733</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>
|
|
<td class="org-right">820828</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>
|
|
<td class="org-right">3156929</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>
|
|
<td class="org-right">651358</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>
|
|
<td class="org-right">1296735</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>
|
|
<td class="org-right">11952</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>
|
|
<td class="org-right">1357368</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>
|
|
<td class="org-right">6136</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>
|
|
<td class="org-right">3209365</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>
|
|
<td class="org-right">25567</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>
|
|
<td class="org-right">16305839</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>
|
|
<td class="org-right">14045275</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>
|
|
<td class="org-right">389108</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>
|
|
<td class="org-right">1449983</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>
|
|
<td class="org-right">12311</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>
|
|
<td class="org-right">1645</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>
|
|
<td class="org-right">3157539</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>
|
|
<td class="org-right">20</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>
|
|
<td class="org-right">3309</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>
|
|
<td class="org-right">40</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>
|
|
<td class="org-right">94334</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>
|
|
<td class="org-right">12661156</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>
|
|
<td class="org-right">2294</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>
|
|
<td class="org-right">7349</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>
|
|
<td class="org-right">51847</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>
|
|
<td class="org-right">166433</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>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.310258</td>
|
|
<td class="org-right">0.002606</td>
|
|
<td class="org-right">0.169527</td>
|
|
<td class="org-right">0.002612</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">7.609589</td>
|
|
<td class="org-right">1.638873</td>
|
|
<td class="org-right">17678</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>
|
|
<td class="org-right">262685</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>
|
|
<td class="org-right">2457</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>
|
|
<td class="org-right">1508743</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>
|
|
<td class="org-right">29240</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>
|
|
<td class="org-right">131147</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>
|
|
<td class="org-right">10826625</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>
|
|
<td class="org-right">2404537</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>
|
|
<td class="org-right">10814232</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>
|
|
<td class="org-right">661498</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>
|
|
<td class="org-right">15020870</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>
|
|
<td class="org-right">6400</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>
|
|
<td class="org-right">9059</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>
|
|
<td class="org-right">57778</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>
|
|
<td class="org-right">400063</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>
|
|
<td class="org-right">226347</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">5.42</td>
|
|
<td class="org-right">0.29</td>
|
|
<td class="org-right">-5.14</td>
|
|
<td class="org-right">4.55</td>
|
|
<td class="org-right">0.03</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org9d508a0" class="outline-4">
|
|
<h4 id="org9d508a0"><span class="section-number-4">2.5.7</span> \(\mu=2\)</h4>
|
|
<div class="outline-text-4" id="text-2-5-7">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org38125cb"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-5-7-1">
|
|
<table id="org81fb41e" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-0.999854</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.413512</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">256</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.901401</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">8768</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.167662</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1123</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.499395</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.195618</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.777229</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">266</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.174229</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.870717</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">720</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.447040</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">883</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.077913</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2158</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.749526</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">280</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.554506</td>
|
|
<td class="org-right">0.055256</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-15.150357</td>
|
|
<td class="org-right">233</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.433274</td>
|
|
<td class="org-right">0.607460</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-21.924928</td>
|
|
<td class="org-right">3536175</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.683977</td>
|
|
<td class="org-right">0.859374</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-24.865914</td>
|
|
<td class="org-right">13804446</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.914667</td>
|
|
<td class="org-right">1.091274</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-28.630770</td>
|
|
<td class="org-right">16695116</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.037897</td>
|
|
<td class="org-right">0.124990</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-5.590831</td>
|
|
<td class="org-right">4503</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.684705</td>
|
|
<td class="org-right">0.272403</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-10.351722</td>
|
|
<td class="org-right">17886</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.705455</td>
|
|
<td class="org-right">0.293153</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-6.869315</td>
|
|
<td class="org-right">26137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.383862</td>
|
|
<td class="org-right">0.472165</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-11.693713</td>
|
|
<td class="org-right">112935</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.409537</td>
|
|
<td class="org-right">0.596440</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-21.687030</td>
|
|
<td class="org-right">14187344</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.058090</td>
|
|
<td class="org-right">0.646999</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-14.621734</td>
|
|
<td class="org-right">933450</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.449131</td>
|
|
<td class="org-right">0.258390</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-19.082857</td>
|
|
<td class="org-right">2523139</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.673981</td>
|
|
<td class="org-right">0.389753</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-15.027166</td>
|
|
<td class="org-right">1727262</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.729909</td>
|
|
<td class="org-right">0.574964</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-29.139318</td>
|
|
<td class="org-right">11725352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.741053</td>
|
|
<td class="org-right">0.249628</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-15.293519</td>
|
|
<td class="org-right">2658739</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.869270</td>
|
|
<td class="org-right">0.066468</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-17.276448</td>
|
|
<td class="org-right">12609257</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.135766</td>
|
|
<td class="org-right">0.066703</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-20.957172</td>
|
|
<td class="org-right">8476468</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.840649</td>
|
|
<td class="org-right">0.068532</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-22.696037</td>
|
|
<td class="org-right">10858948</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.359393</td>
|
|
<td class="org-right">0.024069</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-23.927351</td>
|
|
<td class="org-right">829438</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.846626</td>
|
|
<td class="org-right">0.563608</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-20.765489</td>
|
|
<td class="org-right">11090595</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.214580</td>
|
|
<td class="org-right">0.345073</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-16.834113</td>
|
|
<td class="org-right">56247</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.116702</td>
|
|
<td class="org-right">0.376479</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-33.208509</td>
|
|
<td class="org-right">19069926</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.348502</td>
|
|
<td class="org-right">0.271799</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-12.676342</td>
|
|
<td class="org-right">172622</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.054291</td>
|
|
<td class="org-right">0.772483</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-29.001580</td>
|
|
<td class="org-right">16136860</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.200479</td>
|
|
<td class="org-right">0.711474</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-28.567865</td>
|
|
<td class="org-right">15981581</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.152086</td>
|
|
<td class="org-right">0.461950</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-21.931353</td>
|
|
<td class="org-right">2869501</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.198603</td>
|
|
<td class="org-right">0.414979</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-18.650186</td>
|
|
<td class="org-right">11562913</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.561027</td>
|
|
<td class="org-right">0.160232</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-6.757310</td>
|
|
<td class="org-right">54420</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.873708</td>
|
|
<td class="org-right">0.206651</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-12.204142</td>
|
|
<td class="org-right">6415</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.496904</td>
|
|
<td class="org-right">0.225391</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-24.666646</td>
|
|
<td class="org-right">11555771</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428808</td>
|
|
<td class="org-right">0.037571</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.833690</td>
|
|
<td class="org-right">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.561304</td>
|
|
<td class="org-right">0.198023</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-15.045700</td>
|
|
<td class="org-right">13192</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.779366</td>
|
|
<td class="org-right">0.084353</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-5.068416</td>
|
|
<td class="org-right">43</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.879071</td>
|
|
<td class="org-right">0.324613</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-25.092550</td>
|
|
<td class="org-right">823923</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.180728</td>
|
|
<td class="org-right">0.628690</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-44.496999</td>
|
|
<td class="org-right">13428368</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.395784</td>
|
|
<td class="org-right">0.119159</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-8.998841</td>
|
|
<td class="org-right">11091</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.042375</td>
|
|
<td class="org-right">0.266355</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-15.088215</td>
|
|
<td class="org-right">64006</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.716428</td>
|
|
<td class="org-right">0.441014</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-21.640457</td>
|
|
<td class="org-right">209417</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.857693</td>
|
|
<td class="org-right">0.209747</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-21.807872</td>
|
|
<td class="org-right">4653596</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.381589</td>
|
|
<td class="org-right">0.033132</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">3.973495</td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.216563</td>
|
|
<td class="org-right">0.140933</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-10.333019</td>
|
|
<td class="org-right">51903</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.902999</td>
|
|
<td class="org-right">0.161566</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-19.348624</td>
|
|
<td class="org-right">10629003</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.525977</td>
|
|
<td class="org-right">0.155866</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-8.994886</td>
|
|
<td class="org-right">7564</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.041387</td>
|
|
<td class="org-right">0.147306</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-24.280718</td>
|
|
<td class="org-right">4322583</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.667888</td>
|
|
<td class="org-right">0.222058</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-13.768674</td>
|
|
<td class="org-right">65889</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.298346</td>
|
|
<td class="org-right">0.353121</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-22.514734</td>
|
|
<td class="org-right">591428</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.289154</td>
|
|
<td class="org-right">0.133327</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-19.247509</td>
|
|
<td class="org-right">10738308</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.108987</td>
|
|
<td class="org-right">0.160357</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-25.315359</td>
|
|
<td class="org-right">11162959</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.129481</td>
|
|
<td class="org-right">0.310134</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-65.427645</td>
|
|
<td class="org-right">10412479</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.597935</td>
|
|
<td class="org-right">0.098883</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-13.878746</td>
|
|
<td class="org-right">2003423</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.283225</td>
|
|
<td class="org-right">0.787804</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-38.401204</td>
|
|
<td class="org-right">19555662</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.973084</td>
|
|
<td class="org-right">0.224768</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-11.440868</td>
|
|
<td class="org-right">15271</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.943786</td>
|
|
<td class="org-right">0.195470</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-9.117502</td>
|
|
<td class="org-right">43679</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.584801</td>
|
|
<td class="org-right">0.337090</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-16.258612</td>
|
|
<td class="org-right">260800</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.231119</td>
|
|
<td class="org-right">0.484013</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-19.444443</td>
|
|
<td class="org-right">1538523</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.885505</td>
|
|
<td class="org-right">0.265263</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-26.002210</td>
|
|
<td class="org-right">1775195</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">19.20</td>
|
|
<td class="org-right">-19.05</td>
|
|
<td class="org-right">10.91</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgb6c2310"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-7-2">
|
|
<table id="orgd42bf66" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.006595</td>
|
|
<td class="org-right">0.000022</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">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.431906</td>
|
|
<td class="org-right">0.000093</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">256</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.961958</td>
|
|
<td class="org-right">0.000401</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">8768</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.194111</td>
|
|
<td class="org-right">0.000300</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">1123</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500001</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196327</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.798247</td>
|
|
<td class="org-right">0.000123</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">266</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182031</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.901191</td>
|
|
<td class="org-right">0.000224</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">720</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.472694</td>
|
|
<td class="org-right">0.000166</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">883</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.124398</td>
|
|
<td class="org-right">0.000232</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">2158</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.765019</td>
|
|
<td class="org-right">0.000078</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">280</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.578901</td>
|
|
<td class="org-right">0.000071</td>
|
|
<td class="org-right">0.072306</td>
|
|
<td class="org-right">0.000075</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-4.451676</td>
|
|
<td class="org-right">0.046990</td>
|
|
<td class="org-right">233</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.497788</td>
|
|
<td class="org-right">0.000824</td>
|
|
<td class="org-right">0.633975</td>
|
|
<td class="org-right">0.000845</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-5.286650</td>
|
|
<td class="org-right">0.530369</td>
|
|
<td class="org-right">3536175</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.749666</td>
|
|
<td class="org-right">0.001750</td>
|
|
<td class="org-right">0.885851</td>
|
|
<td class="org-right">0.001760</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-8.250839</td>
|
|
<td class="org-right">1.104670</td>
|
|
<td class="org-right">13804446</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.986264</td>
|
|
<td class="org-right">0.001844</td>
|
|
<td class="org-right">1.122449</td>
|
|
<td class="org-right">0.001854</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-9.068419</td>
|
|
<td class="org-right">1.163298</td>
|
|
<td class="org-right">16695116</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.064139</td>
|
|
<td class="org-right">0.000220</td>
|
|
<td class="org-right">0.132232</td>
|
|
<td class="org-right">0.000239</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.046559</td>
|
|
<td class="org-right">0.149734</td>
|
|
<td class="org-right">4503</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.716863</td>
|
|
<td class="org-right">0.000386</td>
|
|
<td class="org-right">0.284956</td>
|
|
<td class="org-right">0.000397</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.475141</td>
|
|
<td class="org-right">0.249249</td>
|
|
<td class="org-right">17886</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.731490</td>
|
|
<td class="org-right">0.000375</td>
|
|
<td class="org-right">0.299583</td>
|
|
<td class="org-right">0.000387</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-2.834312</td>
|
|
<td class="org-right">0.242556</td>
|
|
<td class="org-right">26137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.415891</td>
|
|
<td class="org-right">0.000622</td>
|
|
<td class="org-right">0.483984</td>
|
|
<td class="org-right">0.000629</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-4.277356</td>
|
|
<td class="org-right">0.394564</td>
|
|
<td class="org-right">112935</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.511612</td>
|
|
<td class="org-right">0.002044</td>
|
|
<td class="org-right">0.617747</td>
|
|
<td class="org-right">0.002085</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-8.316552</td>
|
|
<td class="org-right">1.308100</td>
|
|
<td class="org-right">14187344</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.095004</td>
|
|
<td class="org-right">0.000385</td>
|
|
<td class="org-right">0.663096</td>
|
|
<td class="org-right">0.000396</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-4.520816</td>
|
|
<td class="org-right">0.248672</td>
|
|
<td class="org-right">933450</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.513401</td>
|
|
<td class="org-right">0.000697</td>
|
|
<td class="org-right">0.283249</td>
|
|
<td class="org-right">0.000714</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-3.483473</td>
|
|
<td class="org-right">0.448137</td>
|
|
<td class="org-right">2523139</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.741989</td>
|
|
<td class="org-right">0.000808</td>
|
|
<td class="org-right">0.408892</td>
|
|
<td class="org-right">0.000844</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-3.017062</td>
|
|
<td class="org-right">0.529316</td>
|
|
<td class="org-right">1727262</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.838563</td>
|
|
<td class="org-right">0.002474</td>
|
|
<td class="org-right">0.604275</td>
|
|
<td class="org-right">0.002516</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-10.745815</td>
|
|
<td class="org-right">1.578520</td>
|
|
<td class="org-right">11725352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.821184</td>
|
|
<td class="org-right">0.000835</td>
|
|
<td class="org-right">0.264880</td>
|
|
<td class="org-right">0.000872</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-5.722774</td>
|
|
<td class="org-right">0.547105</td>
|
|
<td class="org-right">2658739</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.014456</td>
|
|
<td class="org-right">0.001995</td>
|
|
<td class="org-right">0.090541</td>
|
|
<td class="org-right">0.002150</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-2.170680</td>
|
|
<td class="org-right">1.349045</td>
|
|
<td class="org-right">12609257</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.243560</td>
|
|
<td class="org-right">0.001936</td>
|
|
<td class="org-right">0.087491</td>
|
|
<td class="org-right">0.001999</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-7.912075</td>
|
|
<td class="org-right">1.254574</td>
|
|
<td class="org-right">8476468</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.954676</td>
|
|
<td class="org-right">0.001525</td>
|
|
<td class="org-right">0.091528</td>
|
|
<td class="org-right">0.001593</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-8.265845</td>
|
|
<td class="org-right">0.999491</td>
|
|
<td class="org-right">10858948</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.441060</td>
|
|
<td class="org-right">0.000725</td>
|
|
<td class="org-right">0.052839</td>
|
|
<td class="org-right">0.000941</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-5.874238</td>
|
|
<td class="org-right">0.590791</td>
|
|
<td class="org-right">829438</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.916965</td>
|
|
<td class="org-right">0.001482</td>
|
|
<td class="org-right">0.583867</td>
|
|
<td class="org-right">0.001502</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-8.052762</td>
|
|
<td class="org-right">0.942212</td>
|
|
<td class="org-right">11090595</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.259101</td>
|
|
<td class="org-right">0.000741</td>
|
|
<td class="org-right">0.357910</td>
|
|
<td class="org-right">0.000775</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-8.779163</td>
|
|
<td class="org-right">0.486042</td>
|
|
<td class="org-right">56247</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.204067</td>
|
|
<td class="org-right">0.002796</td>
|
|
<td class="org-right">0.401685</td>
|
|
<td class="org-right">0.002831</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-17.391708</td>
|
|
<td class="org-right">1.776731</td>
|
|
<td class="org-right">19069926</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.410534</td>
|
|
<td class="org-right">0.000195</td>
|
|
<td class="org-right">0.286135</td>
|
|
<td class="org-right">0.000303</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.680234</td>
|
|
<td class="org-right">0.190292</td>
|
|
<td class="org-right">172622</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.132624</td>
|
|
<td class="org-right">0.002133</td>
|
|
<td class="org-right">0.799525</td>
|
|
<td class="org-right">0.002147</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-12.032629</td>
|
|
<td class="org-right">1.347382</td>
|
|
<td class="org-right">16136860</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.298936</td>
|
|
<td class="org-right">0.002118</td>
|
|
<td class="org-right">0.742630</td>
|
|
<td class="org-right">0.002133</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-9.017169</td>
|
|
<td class="org-right">1.338446</td>
|
|
<td class="org-right">15981581</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.220587</td>
|
|
<td class="org-right">0.000843</td>
|
|
<td class="org-right">0.490434</td>
|
|
<td class="org-right">0.000857</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-4.057275</td>
|
|
<td class="org-right">0.537619</td>
|
|
<td class="org-right">2869501</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.267292</td>
|
|
<td class="org-right">0.001637</td>
|
|
<td class="org-right">0.434195</td>
|
|
<td class="org-right">0.001655</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-6.591982</td>
|
|
<td class="org-right">1.038261</td>
|
|
<td class="org-right">11562913</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.629973</td>
|
|
<td class="org-right">0.000818</td>
|
|
<td class="org-right">0.168015</td>
|
|
<td class="org-right">0.000911</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.873090</td>
|
|
<td class="org-right">0.571667</td>
|
|
<td class="org-right">54420</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.910279</td>
|
|
<td class="org-right">0.000519</td>
|
|
<td class="org-right">0.216168</td>
|
|
<td class="org-right">0.000600</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-6.232372</td>
|
|
<td class="org-right">0.376339</td>
|
|
<td class="org-right">6415</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.613092</td>
|
|
<td class="org-right">0.002201</td>
|
|
<td class="org-right">0.249943</td>
|
|
<td class="org-right">0.002248</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-9.260126</td>
|
|
<td class="org-right">1.410753</td>
|
|
<td class="org-right">11555771</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431190</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.038535</td>
|
|
<td class="org-right">0.000015</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.229050</td>
|
|
<td class="org-right">0.009272</td>
|
|
<td class="org-right">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.608427</td>
|
|
<td class="org-right">0.000670</td>
|
|
<td class="org-right">0.217989</td>
|
|
<td class="org-right">0.000735</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-2.516888</td>
|
|
<td class="org-right">0.460954</td>
|
|
<td class="org-right">13192</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788722</td>
|
|
<td class="org-right">0.000024</td>
|
|
<td class="org-right">0.092394</td>
|
|
<td class="org-right">0.000025</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.022762</td>
|
|
<td class="org-right">0.015673</td>
|
|
<td class="org-right">43</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.952444</td>
|
|
<td class="org-right">0.000503</td>
|
|
<td class="org-right">0.355951</td>
|
|
<td class="org-right">0.000560</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-5.427264</td>
|
|
<td class="org-right">0.351126</td>
|
|
<td class="org-right">823923</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.269791</td>
|
|
<td class="org-right">0.002112</td>
|
|
<td class="org-right">0.673296</td>
|
|
<td class="org-right">0.002126</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-16.506001</td>
|
|
<td class="org-right">1.334261</td>
|
|
<td class="org-right">13428368</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.426399</td>
|
|
<td class="org-right">0.000367</td>
|
|
<td class="org-right">0.128152</td>
|
|
<td class="org-right">0.000387</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-3.355986</td>
|
|
<td class="org-right">0.242715</td>
|
|
<td class="org-right">11091</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.080973</td>
|
|
<td class="org-right">0.000650</td>
|
|
<td class="org-right">0.282725</td>
|
|
<td class="org-right">0.000662</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-4.816134</td>
|
|
<td class="org-right">0.415426</td>
|
|
<td class="org-right">64006</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.760498</td>
|
|
<td class="org-right">0.000201</td>
|
|
<td class="org-right">0.462250</td>
|
|
<td class="org-right">0.000236</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-8.314473</td>
|
|
<td class="org-right">0.148102</td>
|
|
<td class="org-right">209417</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.934225</td>
|
|
<td class="org-right">0.000944</td>
|
|
<td class="org-right">0.234787</td>
|
|
<td class="org-right">0.000978</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-6.094796</td>
|
|
<td class="org-right">0.613971</td>
|
|
<td class="org-right">4653596</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390447</td>
|
|
<td class="org-right">0.000033</td>
|
|
<td class="org-right">0.026385</td>
|
|
<td class="org-right">0.000043</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.260328</td>
|
|
<td class="org-right">0.027142</td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.304223</td>
|
|
<td class="org-right">0.001254</td>
|
|
<td class="org-right">0.160234</td>
|
|
<td class="org-right">0.001316</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">1.778302</td>
|
|
<td class="org-right">0.825953</td>
|
|
<td class="org-right">51903</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.982676</td>
|
|
<td class="org-right">0.002096</td>
|
|
<td class="org-right">0.180295</td>
|
|
<td class="org-right">0.002144</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-7.596298</td>
|
|
<td class="org-right">1.345131</td>
|
|
<td class="org-right">10629003</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.565295</td>
|
|
<td class="org-right">0.000419</td>
|
|
<td class="org-right">0.164104</td>
|
|
<td class="org-right">0.000476</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.825607</td>
|
|
<td class="org-right">0.298383</td>
|
|
<td class="org-right">7564</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.121053</td>
|
|
<td class="org-right">0.000916</td>
|
|
<td class="org-right">0.175666</td>
|
|
<td class="org-right">0.000974</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-6.484957</td>
|
|
<td class="org-right">0.611206</td>
|
|
<td class="org-right">4322583</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.712194</td>
|
|
<td class="org-right">0.000504</td>
|
|
<td class="org-right">0.239499</td>
|
|
<td class="org-right">0.000531</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-2.824522</td>
|
|
<td class="org-right">0.332993</td>
|
|
<td class="org-right">65889</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.349444</td>
|
|
<td class="org-right">0.000338</td>
|
|
<td class="org-right">0.376748</td>
|
|
<td class="org-right">0.000377</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-7.687997</td>
|
|
<td class="org-right">0.236672</td>
|
|
<td class="org-right">591428</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.400460</td>
|
|
<td class="org-right">0.001613</td>
|
|
<td class="org-right">0.151664</td>
|
|
<td class="org-right">0.001679</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-7.740877</td>
|
|
<td class="org-right">1.053356</td>
|
|
<td class="org-right">10738308</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.209236</td>
|
|
<td class="org-right">0.001486</td>
|
|
<td class="org-right">0.183648</td>
|
|
<td class="org-right">0.001520</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-10.700392</td>
|
|
<td class="org-right">0.953964</td>
|
|
<td class="org-right">11162959</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.298196</td>
|
|
<td class="org-right">0.002883</td>
|
|
<td class="org-right">0.371416</td>
|
|
<td class="org-right">0.002927</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-26.972684</td>
|
|
<td class="org-right">1.836681</td>
|
|
<td class="org-right">10412479</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.644812</td>
|
|
<td class="org-right">0.000467</td>
|
|
<td class="org-right">0.114774</td>
|
|
<td class="org-right">0.000492</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.906972</td>
|
|
<td class="org-right">0.308686</td>
|
|
<td class="org-right">2003423</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.372059</td>
|
|
<td class="org-right">0.002008</td>
|
|
<td class="org-right">0.842017</td>
|
|
<td class="org-right">0.002014</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-4.381877</td>
|
|
<td class="org-right">1.263767</td>
|
|
<td class="org-right">19555662</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.006767</td>
|
|
<td class="org-right">0.000368</td>
|
|
<td class="org-right">0.241747</td>
|
|
<td class="org-right">0.000376</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-0.786424</td>
|
|
<td class="org-right">0.236112</td>
|
|
<td class="org-right">15271</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.974273</td>
|
|
<td class="org-right">0.000427</td>
|
|
<td class="org-right">0.209253</td>
|
|
<td class="org-right">0.000434</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-0.468768</td>
|
|
<td class="org-right">0.272411</td>
|
|
<td class="org-right">43679</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.623306</td>
|
|
<td class="org-right">0.000662</td>
|
|
<td class="org-right">0.358286</td>
|
|
<td class="org-right">0.000667</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-2.958344</td>
|
|
<td class="org-right">0.418358</td>
|
|
<td class="org-right">260800</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.277594</td>
|
|
<td class="org-right">0.000436</td>
|
|
<td class="org-right">0.512572</td>
|
|
<td class="org-right">0.000443</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-1.523325</td>
|
|
<td class="org-right">0.278234</td>
|
|
<td class="org-right">1538523</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.961945</td>
|
|
<td class="org-right">0.000824</td>
|
|
<td class="org-right">0.295735</td>
|
|
<td class="org-right">0.000858</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-6.880821</td>
|
|
<td class="org-right">0.538188</td>
|
|
<td class="org-right">1775195</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">5.98</td>
|
|
<td class="org-right">0.83</td>
|
|
<td class="org-right">-5.91</td>
|
|
<td class="org-right">4.79</td>
|
|
<td class="org-right">0.71</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org98aab93" class="outline-4">
|
|
<h4 id="org98aab93"><span class="section-number-4">2.5.8</span> \(\mu=5\)</h4>
|
|
<div class="outline-text-4" id="text-2-5-8">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org4fa85e4"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-5-8-1">
|
|
<table id="org185c6a0" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.000376</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.410380</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">263</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.881046</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.111984</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2062</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.499061</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.195612</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.763552</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">541</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.174227</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.839365</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2128</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.443065</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">887</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.067504</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">4574</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.748107</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">278</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.553839</td>
|
|
<td class="org-right">0.054402</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-15.686777</td>
|
|
<td class="org-right">233</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.412686</td>
|
|
<td class="org-right">0.593804</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-30.494351</td>
|
|
<td class="org-right">6437284</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.660002</td>
|
|
<td class="org-right">0.842998</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-35.141559</td>
|
|
<td class="org-right">10042908</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.886209</td>
|
|
<td class="org-right">1.071084</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-41.300048</td>
|
|
<td class="org-right">15548822</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.032511</td>
|
|
<td class="org-right">0.123070</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-6.795753</td>
|
|
<td class="org-right">4563</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.677066</td>
|
|
<td class="org-right">0.268564</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-12.760815</td>
|
|
<td class="org-right">33173</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.696022</td>
|
|
<td class="org-right">0.287520</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-10.404092</td>
|
|
<td class="org-right">32666</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.371993</td>
|
|
<td class="org-right">0.464431</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-16.547001</td>
|
|
<td class="org-right">164563</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.373709</td>
|
|
<td class="org-right">0.585101</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-28.802093</td>
|
|
<td class="org-right">14867432</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.044466</td>
|
|
<td class="org-right">0.637844</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-20.366729</td>
|
|
<td class="org-right">1872343</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.427312</td>
|
|
<td class="org-right">0.253380</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-22.226397</td>
|
|
<td class="org-right">4111066</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.633999</td>
|
|
<td class="org-right">0.384253</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-18.478174</td>
|
|
<td class="org-right">3069921</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.647268</td>
|
|
<td class="org-right">0.558157</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-39.685566</td>
|
|
<td class="org-right">10668509</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.721648</td>
|
|
<td class="org-right">0.243764</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-18.973595</td>
|
|
<td class="org-right">4545205</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.825298</td>
|
|
<td class="org-right">0.063206</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-19.323669</td>
|
|
<td class="org-right">10038408</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.059718</td>
|
|
<td class="org-right">0.066688</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-20.966267</td>
|
|
<td class="org-right">12928114</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.786196</td>
|
|
<td class="org-right">0.065784</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-24.420007</td>
|
|
<td class="org-right">12144026</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.257292</td>
|
|
<td class="org-right">0.033324</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-18.120087</td>
|
|
<td class="org-right">5326459</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.801548</td>
|
|
<td class="org-right">0.553681</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-26.994596</td>
|
|
<td class="org-right">11136605</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.177034</td>
|
|
<td class="org-right">0.339547</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-20.301762</td>
|
|
<td class="org-right">109105</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.047087</td>
|
|
<td class="org-right">0.370234</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-37.127006</td>
|
|
<td class="org-right">10985101</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.332958</td>
|
|
<td class="org-right">0.267332</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-15.479475</td>
|
|
<td class="org-right">256788</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.003383</td>
|
|
<td class="org-right">0.757394</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-38.469859</td>
|
|
<td class="org-right">17678584</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.170900</td>
|
|
<td class="org-right">0.696772</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-37.793392</td>
|
|
<td class="org-right">16397010</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.125520</td>
|
|
<td class="org-right">0.452528</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-27.844052</td>
|
|
<td class="org-right">5180719</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.155268</td>
|
|
<td class="org-right">0.406462</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-23.994747</td>
|
|
<td class="org-right">12216859</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.538103</td>
|
|
<td class="org-right">0.157996</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-8.160063</td>
|
|
<td class="org-right">97332</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.815328</td>
|
|
<td class="org-right">0.204283</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-13.690103</td>
|
|
<td class="org-right">27889</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.440622</td>
|
|
<td class="org-right">0.221149</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-27.328400</td>
|
|
<td class="org-right">17238463</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428786</td>
|
|
<td class="org-right">0.037563</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.839265</td>
|
|
<td class="org-right">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.503400</td>
|
|
<td class="org-right">0.195804</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-16.438369</td>
|
|
<td class="org-right">28554</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.779351</td>
|
|
<td class="org-right">0.084679</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-4.863917</td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.846393</td>
|
|
<td class="org-right">0.319289</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-28.432826</td>
|
|
<td class="org-right">1768856</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.135439</td>
|
|
<td class="org-right">0.612093</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-54.911647</td>
|
|
<td class="org-right">14198240</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.379644</td>
|
|
<td class="org-right">0.117031</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-10.334275</td>
|
|
<td class="org-right">33361</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.022778</td>
|
|
<td class="org-right">0.261105</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-18.383085</td>
|
|
<td class="org-right">67055</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.693534</td>
|
|
<td class="org-right">0.432800</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-26.794430</td>
|
|
<td class="org-right">456987</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.809084</td>
|
|
<td class="org-right">0.206166</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-24.054658</td>
|
|
<td class="org-right">10368223</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.381508</td>
|
|
<td class="org-right">0.033055</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">3.925029</td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.192222</td>
|
|
<td class="org-right">0.136949</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-12.833239</td>
|
|
<td class="org-right">80657</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.836437</td>
|
|
<td class="org-right">0.157706</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-21.770559</td>
|
|
<td class="org-right">11523007</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.492159</td>
|
|
<td class="org-right">0.153733</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-10.333023</td>
|
|
<td class="org-right">30153</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.027028</td>
|
|
<td class="org-right">0.140898</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-28.301836</td>
|
|
<td class="org-right">6278737</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.659955</td>
|
|
<td class="org-right">0.218769</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-15.832824</td>
|
|
<td class="org-right">118456</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.288560</td>
|
|
<td class="org-right">0.348313</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-25.531647</td>
|
|
<td class="org-right">606056</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.260869</td>
|
|
<td class="org-right">0.125860</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-23.933039</td>
|
|
<td class="org-right">11723081</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.061106</td>
|
|
<td class="org-right">0.154236</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-29.156347</td>
|
|
<td class="org-right">10576126</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.040831</td>
|
|
<td class="org-right">0.294596</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-75.178079</td>
|
|
<td class="org-right">10602735</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.592499</td>
|
|
<td class="org-right">0.096285</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-15.508628</td>
|
|
<td class="org-right">2061669</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.267397</td>
|
|
<td class="org-right">0.776820</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-45.293883</td>
|
|
<td class="org-right">12297841</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.969493</td>
|
|
<td class="org-right">0.223265</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-12.383783</td>
|
|
<td class="org-right">32755</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.939612</td>
|
|
<td class="org-right">0.193384</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-10.426548</td>
|
|
<td class="org-right">26983</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.579336</td>
|
|
<td class="org-right">0.334047</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-18.168153</td>
|
|
<td class="org-right">418101</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.224826</td>
|
|
<td class="org-right">0.480476</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-21.664076</td>
|
|
<td class="org-right">3474506</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.849364</td>
|
|
<td class="org-right">0.261891</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-28.117864</td>
|
|
<td class="org-right">4210107</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">22.93</td>
|
|
<td class="org-right">-22.79</td>
|
|
<td class="org-right">13.24</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgb30598f"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-8-2">
|
|
<table id="orgae98906" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182031</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>
|
|
<td class="org-right">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196327</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>
|
|
<td class="org-right">263</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.006664</td>
|
|
<td class="org-right">0.000023</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">6494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.431907</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>
|
|
<td class="org-right">2062</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.194681</td>
|
|
<td class="org-right">0.000375</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500001</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.900981</td>
|
|
<td class="org-right">0.000287</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">541</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.798393</td>
|
|
<td class="org-right">0.000165</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.472602</td>
|
|
<td class="org-right">0.000169</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">2128</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.765070</td>
|
|
<td class="org-right">0.000086</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">887</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.961838</td>
|
|
<td class="org-right">0.000389</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">4574</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.124174</td>
|
|
<td class="org-right">0.000246</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">278</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.578740</td>
|
|
<td class="org-right">0.000073</td>
|
|
<td class="org-right">0.072075</td>
|
|
<td class="org-right">0.000077</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-4.596315</td>
|
|
<td class="org-right">0.048049</td>
|
|
<td class="org-right">233</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.495567</td>
|
|
<td class="org-right">0.000935</td>
|
|
<td class="org-right">0.631751</td>
|
|
<td class="org-right">0.000955</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-6.682460</td>
|
|
<td class="org-right">0.599080</td>
|
|
<td class="org-right">6437284</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.747247</td>
|
|
<td class="org-right">0.001348</td>
|
|
<td class="org-right">0.883430</td>
|
|
<td class="org-right">0.001362</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-9.770419</td>
|
|
<td class="org-right">0.854619</td>
|
|
<td class="org-right">10042908</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.983154</td>
|
|
<td class="org-right">0.001875</td>
|
|
<td class="org-right">1.119336</td>
|
|
<td class="org-right">0.001885</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-11.021494</td>
|
|
<td class="org-right">1.182746</td>
|
|
<td class="org-right">15548822</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.063608</td>
|
|
<td class="org-right">0.000221</td>
|
|
<td class="org-right">0.131700</td>
|
|
<td class="org-right">0.000241</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.380442</td>
|
|
<td class="org-right">0.151133</td>
|
|
<td class="org-right">4563</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.716850</td>
|
|
<td class="org-right">0.000513</td>
|
|
<td class="org-right">0.284942</td>
|
|
<td class="org-right">0.000522</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.483772</td>
|
|
<td class="org-right">0.327298</td>
|
|
<td class="org-right">33173</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.731493</td>
|
|
<td class="org-right">0.000407</td>
|
|
<td class="org-right">0.299585</td>
|
|
<td class="org-right">0.000418</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-2.833394</td>
|
|
<td class="org-right">0.262557</td>
|
|
<td class="org-right">32666</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.415403</td>
|
|
<td class="org-right">0.000733</td>
|
|
<td class="org-right">0.483494</td>
|
|
<td class="org-right">0.000739</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-4.584446</td>
|
|
<td class="org-right">0.463978</td>
|
|
<td class="org-right">164563</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.512288</td>
|
|
<td class="org-right">0.002038</td>
|
|
<td class="org-right">0.618541</td>
|
|
<td class="org-right">0.002077</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-7.818214</td>
|
|
<td class="org-right">1.303594</td>
|
|
<td class="org-right">14867432</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.094119</td>
|
|
<td class="org-right">0.000507</td>
|
|
<td class="org-right">0.662210</td>
|
|
<td class="org-right">0.000517</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-5.076674</td>
|
|
<td class="org-right">0.324265</td>
|
|
<td class="org-right">1872343</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.511895</td>
|
|
<td class="org-right">0.000794</td>
|
|
<td class="org-right">0.281595</td>
|
|
<td class="org-right">0.000817</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-4.521172</td>
|
|
<td class="org-right">0.512399</td>
|
|
<td class="org-right">4111066</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.740734</td>
|
|
<td class="org-right">0.000859</td>
|
|
<td class="org-right">0.407845</td>
|
|
<td class="org-right">0.000910</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-3.673902</td>
|
|
<td class="org-right">0.571331</td>
|
|
<td class="org-right">3069921</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.835298</td>
|
|
<td class="org-right">0.002356</td>
|
|
<td class="org-right">0.601428</td>
|
|
<td class="org-right">0.002427</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-12.532638</td>
|
|
<td class="org-right">1.522941</td>
|
|
<td class="org-right">10668509</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.822427</td>
|
|
<td class="org-right">0.001073</td>
|
|
<td class="org-right">0.266345</td>
|
|
<td class="org-right">0.001105</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-4.803354</td>
|
|
<td class="org-right">0.693625</td>
|
|
<td class="org-right">4545205</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.012216</td>
|
|
<td class="org-right">0.001912</td>
|
|
<td class="org-right">0.088540</td>
|
|
<td class="org-right">0.002064</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-3.426197</td>
|
|
<td class="org-right">1.295187</td>
|
|
<td class="org-right">10038408</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.245174</td>
|
|
<td class="org-right">0.002160</td>
|
|
<td class="org-right">0.088654</td>
|
|
<td class="org-right">0.002227</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-7.182356</td>
|
|
<td class="org-right">1.397462</td>
|
|
<td class="org-right">12928114</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.954136</td>
|
|
<td class="org-right">0.001757</td>
|
|
<td class="org-right">0.091317</td>
|
|
<td class="org-right">0.001822</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-8.398101</td>
|
|
<td class="org-right">1.143378</td>
|
|
<td class="org-right">12144026</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.445320</td>
|
|
<td class="org-right">0.002051</td>
|
|
<td class="org-right">0.055957</td>
|
|
<td class="org-right">0.002184</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-3.917423</td>
|
|
<td class="org-right">1.370273</td>
|
|
<td class="org-right">5326459</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.916768</td>
|
|
<td class="org-right">0.001622</td>
|
|
<td class="org-right">0.583878</td>
|
|
<td class="org-right">0.001650</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-8.045842</td>
|
|
<td class="org-right">1.035418</td>
|
|
<td class="org-right">11136605</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.258077</td>
|
|
<td class="org-right">0.000196</td>
|
|
<td class="org-right">0.357095</td>
|
|
<td class="org-right">0.000348</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-9.290509</td>
|
|
<td class="org-right">0.218178</td>
|
|
<td class="org-right">109105</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.210332</td>
|
|
<td class="org-right">0.002973</td>
|
|
<td class="org-right">0.408368</td>
|
|
<td class="org-right">0.003028</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-13.197551</td>
|
|
<td class="org-right">1.900072</td>
|
|
<td class="org-right">10985101</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.410339</td>
|
|
<td class="org-right">0.000216</td>
|
|
<td class="org-right">0.286164</td>
|
|
<td class="org-right">0.000328</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.662245</td>
|
|
<td class="org-right">0.205664</td>
|
|
<td class="org-right">256788</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.130840</td>
|
|
<td class="org-right">0.000815</td>
|
|
<td class="org-right">0.797949</td>
|
|
<td class="org-right">0.000869</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-13.021543</td>
|
|
<td class="org-right">0.545607</td>
|
|
<td class="org-right">17678584</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.297173</td>
|
|
<td class="org-right">0.002210</td>
|
|
<td class="org-right">0.741090</td>
|
|
<td class="org-right">0.002226</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-9.983954</td>
|
|
<td class="org-right">1.396599</td>
|
|
<td class="org-right">16397010</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.219231</td>
|
|
<td class="org-right">0.001067</td>
|
|
<td class="org-right">0.488930</td>
|
|
<td class="org-right">0.001084</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-5.001235</td>
|
|
<td class="org-right">0.680359</td>
|
|
<td class="org-right">5180719</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.263419</td>
|
|
<td class="org-right">0.001572</td>
|
|
<td class="org-right">0.430530</td>
|
|
<td class="org-right">0.001601</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-8.891761</td>
|
|
<td class="org-right">1.004345</td>
|
|
<td class="org-right">12216859</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.630285</td>
|
|
<td class="org-right">0.000882</td>
|
|
<td class="org-right">0.168446</td>
|
|
<td class="org-right">0.000964</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.602747</td>
|
|
<td class="org-right">0.605229</td>
|
|
<td class="org-right">97332</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.908712</td>
|
|
<td class="org-right">0.000747</td>
|
|
<td class="org-right">0.214030</td>
|
|
<td class="org-right">0.000835</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-7.574232</td>
|
|
<td class="org-right">0.524267</td>
|
|
<td class="org-right">27889</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.616639</td>
|
|
<td class="org-right">0.002357</td>
|
|
<td class="org-right">0.253819</td>
|
|
<td class="org-right">0.002406</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-6.827851</td>
|
|
<td class="org-right">1.509663</td>
|
|
<td class="org-right">17238463</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431197</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.038543</td>
|
|
<td class="org-right">0.000015</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.224216</td>
|
|
<td class="org-right">0.009263</td>
|
|
<td class="org-right">20</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.607924</td>
|
|
<td class="org-right">0.000805</td>
|
|
<td class="org-right">0.216915</td>
|
|
<td class="org-right">0.000888</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-3.190759</td>
|
|
<td class="org-right">0.557103</td>
|
|
<td class="org-right">28554</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788570</td>
|
|
<td class="org-right">0.000027</td>
|
|
<td class="org-right">0.092242</td>
|
|
<td class="org-right">0.000028</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.117848</td>
|
|
<td class="org-right">0.017467</td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.949524</td>
|
|
<td class="org-right">0.000705</td>
|
|
<td class="org-right">0.352738</td>
|
|
<td class="org-right">0.000778</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-7.443594</td>
|
|
<td class="org-right">0.488192</td>
|
|
<td class="org-right">1768856</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.264424</td>
|
|
<td class="org-right">0.000801</td>
|
|
<td class="org-right">0.667636</td>
|
|
<td class="org-right">0.000867</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-20.057903</td>
|
|
<td class="org-right">0.543954</td>
|
|
<td class="org-right">14198240</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.425639</td>
|
|
<td class="org-right">0.000387</td>
|
|
<td class="org-right">0.127246</td>
|
|
<td class="org-right">0.000421</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-3.924735</td>
|
|
<td class="org-right">0.264033</td>
|
|
<td class="org-right">33361</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.079829</td>
|
|
<td class="org-right">0.000701</td>
|
|
<td class="org-right">0.281434</td>
|
|
<td class="org-right">0.000720</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-5.625967</td>
|
|
<td class="org-right">0.451810</td>
|
|
<td class="org-right">67055</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.758725</td>
|
|
<td class="org-right">0.000294</td>
|
|
<td class="org-right">0.460330</td>
|
|
<td class="org-right">0.000337</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-9.519450</td>
|
|
<td class="org-right">0.211690</td>
|
|
<td class="org-right">456987</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.931221</td>
|
|
<td class="org-right">0.001273</td>
|
|
<td class="org-right">0.231847</td>
|
|
<td class="org-right">0.001315</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-7.940176</td>
|
|
<td class="org-right">0.825427</td>
|
|
<td class="org-right">10368223</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390449</td>
|
|
<td class="org-right">0.000037</td>
|
|
<td class="org-right">0.026388</td>
|
|
<td class="org-right">0.000046</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.258761</td>
|
|
<td class="org-right">0.029155</td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.303432</td>
|
|
<td class="org-right">0.001280</td>
|
|
<td class="org-right">0.159563</td>
|
|
<td class="org-right">0.001338</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">1.357367</td>
|
|
<td class="org-right">0.839496</td>
|
|
<td class="org-right">80657</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.985779</td>
|
|
<td class="org-right">0.001232</td>
|
|
<td class="org-right">0.183816</td>
|
|
<td class="org-right">0.001359</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-5.386395</td>
|
|
<td class="org-right">0.852844</td>
|
|
<td class="org-right">11523007</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.565232</td>
|
|
<td class="org-right">0.000569</td>
|
|
<td class="org-right">0.164250</td>
|
|
<td class="org-right">0.000637</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.733473</td>
|
|
<td class="org-right">0.399660</td>
|
|
<td class="org-right">30153</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.120376</td>
|
|
<td class="org-right">0.001124</td>
|
|
<td class="org-right">0.175172</td>
|
|
<td class="org-right">0.001174</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-6.794374</td>
|
|
<td class="org-right">0.736836</td>
|
|
<td class="org-right">6278737</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.711953</td>
|
|
<td class="org-right">0.000628</td>
|
|
<td class="org-right">0.239350</td>
|
|
<td class="org-right">0.000651</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-2.918033</td>
|
|
<td class="org-right">0.408342</td>
|
|
<td class="org-right">118456</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.349229</td>
|
|
<td class="org-right">0.000333</td>
|
|
<td class="org-right">0.376626</td>
|
|
<td class="org-right">0.000374</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-7.764844</td>
|
|
<td class="org-right">0.234377</td>
|
|
<td class="org-right">606056</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.403220</td>
|
|
<td class="org-right">0.001615</td>
|
|
<td class="org-right">0.154872</td>
|
|
<td class="org-right">0.001689</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-5.727888</td>
|
|
<td class="org-right">1.059555</td>
|
|
<td class="org-right">11723081</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.208035</td>
|
|
<td class="org-right">0.001912</td>
|
|
<td class="org-right">0.182880</td>
|
|
<td class="org-right">0.001949</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-11.182322</td>
|
|
<td class="org-right">1.223248</td>
|
|
<td class="org-right">10576126</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.298542</td>
|
|
<td class="org-right">0.003073</td>
|
|
<td class="org-right">0.372405</td>
|
|
<td class="org-right">0.003136</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-26.352288</td>
|
|
<td class="org-right">1.967774</td>
|
|
<td class="org-right">10602735</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.645622</td>
|
|
<td class="org-right">0.000477</td>
|
|
<td class="org-right">0.115481</td>
|
|
<td class="org-right">0.000507</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.463014</td>
|
|
<td class="org-right">0.318418</td>
|
|
<td class="org-right">2061669</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.372804</td>
|
|
<td class="org-right">0.001734</td>
|
|
<td class="org-right">0.842660</td>
|
|
<td class="org-right">0.001743</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-3.978605</td>
|
|
<td class="org-right">1.093720</td>
|
|
<td class="org-right">12297841</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.007868</td>
|
|
<td class="org-right">0.000444</td>
|
|
<td class="org-right">0.242796</td>
|
|
<td class="org-right">0.000453</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-0.127880</td>
|
|
<td class="org-right">0.284098</td>
|
|
<td class="org-right">32755</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.974600</td>
|
|
<td class="org-right">0.000423</td>
|
|
<td class="org-right">0.209528</td>
|
|
<td class="org-right">0.000432</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-0.295994</td>
|
|
<td class="org-right">0.270890</td>
|
|
<td class="org-right">26983</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.623635</td>
|
|
<td class="org-right">0.000182</td>
|
|
<td class="org-right">0.358563</td>
|
|
<td class="org-right">0.000202</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-2.784482</td>
|
|
<td class="org-right">0.126517</td>
|
|
<td class="org-right">418101</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.277334</td>
|
|
<td class="org-right">0.000611</td>
|
|
<td class="org-right">0.512261</td>
|
|
<td class="org-right">0.000617</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-1.718715</td>
|
|
<td class="org-right">0.387297</td>
|
|
<td class="org-right">3474506</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.963125</td>
|
|
<td class="org-right">0.001051</td>
|
|
<td class="org-right">0.297073</td>
|
|
<td class="org-right">0.001093</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-6.040980</td>
|
|
<td class="org-right">0.685650</td>
|
|
<td class="org-right">4210107</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">6.18</td>
|
|
<td class="org-right">0.84</td>
|
|
<td class="org-right">-6.13</td>
|
|
<td class="org-right">4.87</td>
|
|
<td class="org-right">0.55</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfba97da" class="outline-4">
|
|
<h4 id="orgfba97da"><span class="section-number-4">2.5.9</span> FCI</h4>
|
|
<div class="outline-text-4" id="text-2-5-9">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="orgfda0d0d"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-5-9-1">
|
|
<table id="org003e488" 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"> </td>
|
|
<td class="org-right">e<sub>cal</sub></td>
|
|
<td class="org-right">ae<sub>cal</sub></td>
|
|
<td class="org-right">ae<sub>nr</sub></td>
|
|
<td class="org-right">ae<sub>diff</sub></td>
|
|
<td class="org-right">Ndet</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.000525</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000000</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">-5.409599</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000008</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">-14.874672</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000004</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">-24.092714</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000003</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">-0.499045</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-0.195611</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-9.760495</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">Na</td>
|
|
<td class="org-right">-0.174227</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-15.830021</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000007</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">-6.442099</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">S</td>
|
|
<td class="org-right">-10.064311</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"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.747833</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000005</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">-1.553657</td>
|
|
<td class="org-right">0.000020</td>
|
|
<td class="org-right">0.054087</td>
|
|
<td class="org-right">0.000020</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-15.884299</td>
|
|
<td class="org-right">0.012745</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.406315</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.589027</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-33.492129</td>
|
|
<td class="org-right">0.006743</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.654309</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.838930</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-37.694551</td>
|
|
<td class="org-right">0.007803</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.883546</td>
|
|
<td class="org-right">0.000042</td>
|
|
<td class="org-right">1.070077</td>
|
|
<td class="org-right">0.000043</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-41.932051</td>
|
|
<td class="org-right">0.027188</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.030934</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.122290</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-7.285247</td>
|
|
<td class="org-right">0.011601</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.674394</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.266704</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-13.927911</td>
|
|
<td class="org-right">0.003396</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.693528</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.285839</td>
|
|
<td class="org-right">0.000008</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-11.459136</td>
|
|
<td class="org-right">0.005163</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.368566</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.461832</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-18.177798</td>
|
|
<td class="org-right">0.004427</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.365840</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.584434</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-29.220712</td>
|
|
<td class="org-right">0.003816</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.040305</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.634525</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-22.449252</td>
|
|
<td class="org-right">0.003365</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.420598</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.250504</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-24.031255</td>
|
|
<td class="org-right">0.004544</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.620628</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.381008</td>
|
|
<td class="org-right">0.000008</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-20.514513</td>
|
|
<td class="org-right">0.004735</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.628607</td>
|
|
<td class="org-right">0.000059</td>
|
|
<td class="org-right">0.558965</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-39.178355</td>
|
|
<td class="org-right">0.037402</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.715859</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.241949</td>
|
|
<td class="org-right">0.000009</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-20.112329</td>
|
|
<td class="org-right">0.005672</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.813093</td>
|
|
<td class="org-right">0.000027</td>
|
|
<td class="org-right">0.063750</td>
|
|
<td class="org-right">0.000028</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-18.982410</td>
|
|
<td class="org-right">0.017322</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.034069</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.066683</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-20.969596</td>
|
|
<td class="org-right">0.003000</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.770680</td>
|
|
<td class="org-right">0.000045</td>
|
|
<td class="org-right">0.065986</td>
|
|
<td class="org-right">0.000045</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-24.293159</td>
|
|
<td class="org-right">0.028395</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.220437</td>
|
|
<td class="org-right">0.000013</td>
|
|
<td class="org-right">0.035009</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-17.062405</td>
|
|
<td class="org-right">0.008592</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.787835</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.550124</td>
|
|
<td class="org-right">0.000010</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-29.226623</td>
|
|
<td class="org-right">0.006371</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.164687</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.336575</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-22.166891</td>
|
|
<td class="org-right">0.003427</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.028440</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.370306</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-37.081794</td>
|
|
<td class="org-right">0.007070</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.328294</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.265892</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-16.382937</td>
|
|
<td class="org-right">0.003348</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-23.991233</td>
|
|
<td class="org-right">0.000031</td>
|
|
<td class="org-right">0.755432</td>
|
|
<td class="org-right">0.000032</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-39.701171</td>
|
|
<td class="org-right">0.019791</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.167969</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.697878</td>
|
|
<td class="org-right">0.000013</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-37.099583</td>
|
|
<td class="org-right">0.008264</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.117018</td>
|
|
<td class="org-right">0.000010</td>
|
|
<td class="org-right">0.447879</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-30.761212</td>
|
|
<td class="org-right">0.007333</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.143045</td>
|
|
<td class="org-right">0.000045</td>
|
|
<td class="org-right">0.404380</td>
|
|
<td class="org-right">0.000045</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-25.301260</td>
|
|
<td class="org-right">0.028375</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.530706</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.156989</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-8.791842</td>
|
|
<td class="org-right">0.002203</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.794339</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.202580</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-14.759161</td>
|
|
<td class="org-right">0.002800</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.423913</td>
|
|
<td class="org-right">0.000024</td>
|
|
<td class="org-right">0.220175</td>
|
|
<td class="org-right">0.000024</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-27.940178</td>
|
|
<td class="org-right">0.015246</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.429044</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.037821</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.676813</td>
|
|
<td class="org-right">0.037575</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.483187</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.194861</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-17.029906</td>
|
|
<td class="org-right">0.001685</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.779445</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.084788</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-4.795199</td>
|
|
<td class="org-right">0.010737</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.835407</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.314416</td>
|
|
<td class="org-right">0.000009</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-31.491175</td>
|
|
<td class="org-right">0.005555</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.128406</td>
|
|
<td class="org-right">0.000214</td>
|
|
<td class="org-right">0.611234</td>
|
|
<td class="org-right">0.000214</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-55.450386</td>
|
|
<td class="org-right">0.134476</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.374951</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.115411</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-11.351160</td>
|
|
<td class="org-right">0.002996</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.017001</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.258415</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-20.070801</td>
|
|
<td class="org-right">0.004039</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.686444</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.428812</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-29.296879</td>
|
|
<td class="org-right">0.002613</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.793826</td>
|
|
<td class="org-right">0.000129</td>
|
|
<td class="org-right">0.203309</td>
|
|
<td class="org-right">0.000129</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-25.847639</td>
|
|
<td class="org-right">0.080893</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.381534</td>
|
|
<td class="org-right">0.000022</td>
|
|
<td class="org-right">0.033081</td>
|
|
<td class="org-right">0.000022</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">3.941120</td>
|
|
<td class="org-right">0.013579</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.184794</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.135896</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-13.493887</td>
|
|
<td class="org-right">0.001872</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.816772</td>
|
|
<td class="org-right">0.000121</td>
|
|
<td class="org-right">0.156729</td>
|
|
<td class="org-right">0.000121</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-22.383702</td>
|
|
<td class="org-right">0.076130</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.481149</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.152082</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-11.369113</td>
|
|
<td class="org-right">0.003281</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.023495</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.139297</td>
|
|
<td class="org-right">0.000008</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-29.306650</td>
|
|
<td class="org-right">0.005094</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.657876</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.217687</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-16.511897</td>
|
|
<td class="org-right">0.002734</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.286027</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.346793</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-26.485578</td>
|
|
<td class="org-right">0.002548</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.256068</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.127446</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-22.938239</td>
|
|
<td class="org-right">0.037658</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.048352</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.154020</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-29.292418</td>
|
|
<td class="org-right">0.011468</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.028516</td>
|
|
<td class="org-right">0.000227</td>
|
|
<td class="org-right">0.304162</td>
|
|
<td class="org-right">0.000227</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-69.175360</td>
|
|
<td class="org-right">0.142590</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.591467</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.095801</td>
|
|
<td class="org-right">0.000010</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-15.812907</td>
|
|
<td class="org-right">0.006403</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.270422</td>
|
|
<td class="org-right">0.000246</td>
|
|
<td class="org-right">0.780484</td>
|
|
<td class="org-right">0.000246</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-42.994362</td>
|
|
<td class="org-right">0.154309</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.968425</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.222501</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-12.863146</td>
|
|
<td class="org-right">0.003838</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.938797</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.192874</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-10.746899</td>
|
|
<td class="org-right">0.004274</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.578078</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.333109</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-18.756914</td>
|
|
<td class="org-right">0.002380</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.222956</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.478942</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-22.626643</td>
|
|
<td class="org-right">0.003517</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.838066</td>
|
|
<td class="org-right">0.000008</td>
|
|
<td class="org-right">0.260212</td>
|
|
<td class="org-right">0.000010</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-29.171779</td>
|
|
<td class="org-right">0.006358</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">23.63</td>
|
|
<td class="org-right">0.04</td>
|
|
<td class="org-right">-23.49</td>
|
|
<td class="org-right">12.81</td>
|
|
<td class="org-right">0.04</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org9609f8c"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-9-2">
|
|
<table id="orgb068e85" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.007625</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000020</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">21</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.431715</td>
|
|
<td class="org-right">0.000065</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000092</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">267</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.962307</td>
|
|
<td class="org-right">0.000256</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000362</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">10252</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.193487</td>
|
|
<td class="org-right">0.000257</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000363</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">4775</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.798226</td>
|
|
<td class="org-right">0.000105</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000149</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">538</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.900621</td>
|
|
<td class="org-right">0.000176</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000249</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.472697</td>
|
|
<td class="org-right">0.000089</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000126</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">940</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.124922</td>
|
|
<td class="org-right">0.000191</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000271</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5694</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.765137</td>
|
|
<td class="org-right">0.000063</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000089</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">467</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.579924</td>
|
|
<td class="org-right">0.000058</td>
|
|
<td class="org-right">0.072304</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-4.452718</td>
|
|
<td class="org-right">0.037652</td>
|
|
<td class="org-right">224</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.491177</td>
|
|
<td class="org-right">0.001978</td>
|
|
<td class="org-right">0.627755</td>
|
|
<td class="org-right">0.001982</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-9.189949</td>
|
|
<td class="org-right">1.243661</td>
|
|
<td class="org-right">6379033</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.747858</td>
|
|
<td class="org-right">0.002165</td>
|
|
<td class="org-right">0.884445</td>
|
|
<td class="org-right">0.002169</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-9.133250</td>
|
|
<td class="org-right">1.360919</td>
|
|
<td class="org-right">10591776</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.980890</td>
|
|
<td class="org-right">0.002993</td>
|
|
<td class="org-right">1.117486</td>
|
|
<td class="org-right">0.002996</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-12.182781</td>
|
|
<td class="org-right">1.880250</td>
|
|
<td class="org-right">17334909</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.063309</td>
|
|
<td class="org-right">0.000142</td>
|
|
<td class="org-right">0.131598</td>
|
|
<td class="org-right">0.000156</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.444348</td>
|
|
<td class="org-right">0.098110</td>
|
|
<td class="org-right">4424</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.715937</td>
|
|
<td class="org-right">0.000274</td>
|
|
<td class="org-right">0.284230</td>
|
|
<td class="org-right">0.000282</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.930337</td>
|
|
<td class="org-right">0.176733</td>
|
|
<td class="org-right">33542</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.730926</td>
|
|
<td class="org-right">0.000247</td>
|
|
<td class="org-right">0.299220</td>
|
|
<td class="org-right">0.000256</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-3.062465</td>
|
|
<td class="org-right">0.160633</td>
|
|
<td class="org-right">30834</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.415930</td>
|
|
<td class="org-right">0.000433</td>
|
|
<td class="org-right">0.484228</td>
|
|
<td class="org-right">0.000439</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-4.124162</td>
|
|
<td class="org-right">0.275260</td>
|
|
<td class="org-right">166447</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.511728</td>
|
|
<td class="org-right">0.003261</td>
|
|
<td class="org-right">0.617719</td>
|
|
<td class="org-right">0.003272</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-8.333880</td>
|
|
<td class="org-right">2.053169</td>
|
|
<td class="org-right">15590288</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.092352</td>
|
|
<td class="org-right">0.001733</td>
|
|
<td class="org-right">0.660654</td>
|
|
<td class="org-right">0.001735</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-6.052881</td>
|
|
<td class="org-right">1.088669</td>
|
|
<td class="org-right">3122549</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.511536</td>
|
|
<td class="org-right">0.001716</td>
|
|
<td class="org-right">0.281595</td>
|
|
<td class="org-right">0.001721</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-4.521091</td>
|
|
<td class="org-right">1.079775</td>
|
|
<td class="org-right">4176099</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.740502</td>
|
|
<td class="org-right">0.002046</td>
|
|
<td class="org-right">0.408166</td>
|
|
<td class="org-right">0.002055</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-3.472682</td>
|
|
<td class="org-right">1.289362</td>
|
|
<td class="org-right">3213703</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.838828</td>
|
|
<td class="org-right">0.001777</td>
|
|
<td class="org-right">0.605871</td>
|
|
<td class="org-right">0.001812</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-9.744893</td>
|
|
<td class="org-right">1.137305</td>
|
|
<td class="org-right">14178168</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.809393</td>
|
|
<td class="org-right">0.002280</td>
|
|
<td class="org-right">0.252755</td>
|
|
<td class="org-right">0.002289</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-13.331407</td>
|
|
<td class="org-right">1.436248</td>
|
|
<td class="org-right">4718077</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.006770</td>
|
|
<td class="org-right">0.001417</td>
|
|
<td class="org-right">0.082156</td>
|
|
<td class="org-right">0.001507</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-7.432073</td>
|
|
<td class="org-right">0.945753</td>
|
|
<td class="org-right">12989304</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.247103</td>
|
|
<td class="org-right">0.001471</td>
|
|
<td class="org-right">0.091309</td>
|
|
<td class="org-right">0.001515</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-5.516449</td>
|
|
<td class="org-right">0.950520</td>
|
|
<td class="org-right">12655275</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.948491</td>
|
|
<td class="org-right">0.002849</td>
|
|
<td class="org-right">0.085563</td>
|
|
<td class="org-right">0.002866</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-12.008590</td>
|
|
<td class="org-right">1.798595</td>
|
|
<td class="org-right">10324859</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.437580</td>
|
|
<td class="org-right">0.002788</td>
|
|
<td class="org-right">0.050606</td>
|
|
<td class="org-right">0.002835</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-7.275352</td>
|
|
<td class="org-right">1.779096</td>
|
|
<td class="org-right">8302442</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.914591</td>
|
|
<td class="org-right">0.002667</td>
|
|
<td class="org-right">0.582263</td>
|
|
<td class="org-right">0.002674</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-9.059348</td>
|
|
<td class="org-right">1.677865</td>
|
|
<td class="org-right">10264703</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.257153</td>
|
|
<td class="org-right">0.000554</td>
|
|
<td class="org-right">0.356541</td>
|
|
<td class="org-right">0.000582</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-9.637832</td>
|
|
<td class="org-right">0.365219</td>
|
|
<td class="org-right">99885</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.210861</td>
|
|
<td class="org-right">0.001813</td>
|
|
<td class="org-right">0.409628</td>
|
|
<td class="org-right">0.001847</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-12.406998</td>
|
|
<td class="org-right">1.158935</td>
|
|
<td class="org-right">10320031</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.410576</td>
|
|
<td class="org-right">0.000694</td>
|
|
<td class="org-right">0.285663</td>
|
|
<td class="org-right">0.000720</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.976713</td>
|
|
<td class="org-right">0.451833</td>
|
|
<td class="org-right">259286</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.133288</td>
|
|
<td class="org-right">0.001467</td>
|
|
<td class="org-right">0.800970</td>
|
|
<td class="org-right">0.001480</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-11.126046</td>
|
|
<td class="org-right">0.928505</td>
|
|
<td class="org-right">16358119</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.293307</td>
|
|
<td class="org-right">0.003131</td>
|
|
<td class="org-right">0.736687</td>
|
|
<td class="org-right">0.003138</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-12.746473</td>
|
|
<td class="org-right">1.969176</td>
|
|
<td class="org-right">18413076</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.216313</td>
|
|
<td class="org-right">0.002143</td>
|
|
<td class="org-right">0.486376</td>
|
|
<td class="org-right">0.002146</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-6.603748</td>
|
|
<td class="org-right">1.346757</td>
|
|
<td class="org-right">8167342</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.262328</td>
|
|
<td class="org-right">0.002545</td>
|
|
<td class="org-right">0.429996</td>
|
|
<td class="org-right">0.002552</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-9.226696</td>
|
|
<td class="org-right">1.601523</td>
|
|
<td class="org-right">12334847</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.630053</td>
|
|
<td class="org-right">0.000503</td>
|
|
<td class="org-right">0.167751</td>
|
|
<td class="org-right">0.000564</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-2.039062</td>
|
|
<td class="org-right">0.354034</td>
|
|
<td class="org-right">152328</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.908111</td>
|
|
<td class="org-right">0.000426</td>
|
|
<td class="org-right">0.214628</td>
|
|
<td class="org-right">0.000498</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-7.198764</td>
|
|
<td class="org-right">0.312367</td>
|
|
<td class="org-right">49030</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.608392</td>
|
|
<td class="org-right">0.001374</td>
|
|
<td class="org-right">0.245468</td>
|
|
<td class="org-right">0.001409</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-12.068155</td>
|
|
<td class="org-right">0.883968</td>
|
|
<td class="org-right">10067128</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431300</td>
|
|
<td class="org-right">0.000009</td>
|
|
<td class="org-right">0.038642</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.162060</td>
|
|
<td class="org-right">0.007643</td>
|
|
<td class="org-right">10</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.606552</td>
|
|
<td class="org-right">0.000507</td>
|
|
<td class="org-right">0.216736</td>
|
|
<td class="org-right">0.000568</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-3.303261</td>
|
|
<td class="org-right">0.356414</td>
|
|
<td class="org-right">51591</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788098</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.091774</td>
|
|
<td class="org-right">0.000019</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.411737</td>
|
|
<td class="org-right">0.011790</td>
|
|
<td class="org-right">22</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.949099</td>
|
|
<td class="org-right">0.001829</td>
|
|
<td class="org-right">0.352648</td>
|
|
<td class="org-right">0.001841</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-7.499767</td>
|
|
<td class="org-right">1.155305</td>
|
|
<td class="org-right">2993655</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.254991</td>
|
|
<td class="org-right">0.001486</td>
|
|
<td class="org-right">0.658557</td>
|
|
<td class="org-right">0.001501</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-25.754667</td>
|
|
<td class="org-right">0.941605</td>
|
|
<td class="org-right">13236879</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.425927</td>
|
|
<td class="org-right">0.000232</td>
|
|
<td class="org-right">0.127706</td>
|
|
<td class="org-right">0.000255</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-3.635724</td>
|
|
<td class="org-right">0.159726</td>
|
|
<td class="org-right">11288</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.079579</td>
|
|
<td class="org-right">0.000445</td>
|
|
<td class="org-right">0.281362</td>
|
|
<td class="org-right">0.000457</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-5.671417</td>
|
|
<td class="org-right">0.286744</td>
|
|
<td class="org-right">128829</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.758534</td>
|
|
<td class="org-right">0.000858</td>
|
|
<td class="org-right">0.460322</td>
|
|
<td class="org-right">0.000865</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-9.524365</td>
|
|
<td class="org-right">0.542585</td>
|
|
<td class="org-right">913595</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.925608</td>
|
|
<td class="org-right">0.002478</td>
|
|
<td class="org-right">0.226761</td>
|
|
<td class="org-right">0.002487</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-11.131121</td>
|
|
<td class="org-right">1.560528</td>
|
|
<td class="org-right">10184650</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390694</td>
|
|
<td class="org-right">0.000021</td>
|
|
<td class="org-right">0.026422</td>
|
|
<td class="org-right">0.000027</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.237078</td>
|
|
<td class="org-right">0.016780</td>
|
|
<td class="org-right">10</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.300352</td>
|
|
<td class="org-right">0.001292</td>
|
|
<td class="org-right">0.155910</td>
|
|
<td class="org-right">0.001317</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-0.935284</td>
|
|
<td class="org-right">0.826560</td>
|
|
<td class="org-right">102321</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.978613</td>
|
|
<td class="org-right">0.002212</td>
|
|
<td class="org-right">0.177370</td>
|
|
<td class="org-right">0.002240</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-9.431204</td>
|
|
<td class="org-right">1.405783</td>
|
|
<td class="org-right">10258769</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.563942</td>
|
|
<td class="org-right">0.000322</td>
|
|
<td class="org-right">0.163325</td>
|
|
<td class="org-right">0.000367</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-4.313827</td>
|
|
<td class="org-right">0.230286</td>
|
|
<td class="org-right">31287</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.109626</td>
|
|
<td class="org-right">0.002003</td>
|
|
<td class="org-right">0.164231</td>
|
|
<td class="org-right">0.002011</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-13.660387</td>
|
|
<td class="org-right">1.262016</td>
|
|
<td class="org-right">6057350</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.712455</td>
|
|
<td class="org-right">0.000403</td>
|
|
<td class="org-right">0.239766</td>
|
|
<td class="org-right">0.000413</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-2.656750</td>
|
|
<td class="org-right">0.259404</td>
|
|
<td class="org-right">199003</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.350324</td>
|
|
<td class="org-right">0.000878</td>
|
|
<td class="org-right">0.377640</td>
|
|
<td class="org-right">0.000883</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-7.128757</td>
|
|
<td class="org-right">0.553934</td>
|
|
<td class="org-right">830507</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.401043</td>
|
|
<td class="org-right">0.002564</td>
|
|
<td class="org-right">0.151199</td>
|
|
<td class="org-right">0.002593</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-8.032937</td>
|
|
<td class="org-right">1.626850</td>
|
|
<td class="org-right">10271330</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.212229</td>
|
|
<td class="org-right">0.002411</td>
|
|
<td class="org-right">0.186686</td>
|
|
<td class="org-right">0.002425</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-8.794218</td>
|
|
<td class="org-right">1.521950</td>
|
|
<td class="org-right">10836590</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.290926</td>
|
|
<td class="org-right">0.002157</td>
|
|
<td class="org-right">0.364762</td>
|
|
<td class="org-right">0.002194</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-31.148522</td>
|
|
<td class="org-right">1.377029</td>
|
|
<td class="org-right">10425047</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.640979</td>
|
|
<td class="org-right">0.000961</td>
|
|
<td class="org-right">0.110705</td>
|
|
<td class="org-right">0.000969</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-6.460521</td>
|
|
<td class="org-right">0.608056</td>
|
|
<td class="org-right">2113836</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.365871</td>
|
|
<td class="org-right">0.002677</td>
|
|
<td class="org-right">0.835623</td>
|
|
<td class="org-right">0.002680</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-8.394027</td>
|
|
<td class="org-right">1.681992</td>
|
|
<td class="org-right">13174386</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.006581</td>
|
|
<td class="org-right">0.000257</td>
|
|
<td class="org-right">0.241453</td>
|
|
<td class="org-right">0.000265</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-0.970756</td>
|
|
<td class="org-right">0.166341</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.974331</td>
|
|
<td class="org-right">0.000249</td>
|
|
<td class="org-right">0.209203</td>
|
|
<td class="org-right">0.000258</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-0.499925</td>
|
|
<td class="org-right">0.161639</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.624316</td>
|
|
<td class="org-right">0.000625</td>
|
|
<td class="org-right">0.359192</td>
|
|
<td class="org-right">0.000629</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-2.389674</td>
|
|
<td class="org-right">0.394463</td>
|
|
<td class="org-right">435225</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.276132</td>
|
|
<td class="org-right">0.001187</td>
|
|
<td class="org-right">0.511013</td>
|
|
<td class="org-right">0.001189</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-2.502072</td>
|
|
<td class="org-right">0.746197</td>
|
|
<td class="org-right">2954175</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.954964</td>
|
|
<td class="org-right">0.002217</td>
|
|
<td class="org-right">0.289206</td>
|
|
<td class="org-right">0.002225</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-10.977712</td>
|
|
<td class="org-right">1.396411</td>
|
|
<td class="org-right">4457124</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">7.38</td>
|
|
<td class="org-right">1.08</td>
|
|
<td class="org-right">-7.38</td>
|
|
<td class="org-right">5.67</td>
|
|
<td class="org-right">0.68</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org4109813" class="outline-4">
|
|
<h4 id="org4109813"><span class="section-number-4">2.5.10</span> Optimal mu</h4>
|
|
<div class="outline-text-4" id="text-2-5-10">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org45d0561"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-5-10-1">
|
|
<table id="org2abbc91" 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">-1.007961</td>
|
|
<td class="org-right">0.000022</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000031</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">-5.432014</td>
|
|
<td class="org-right">0.000206</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000291</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">-14.962307</td>
|
|
<td class="org-right">0.000512</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000724</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">-24.194931</td>
|
|
<td class="org-right">0.000739</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.001045</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">-0.500031</td>
|
|
<td class="org-right">0.000036</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000051</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">0.000020</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000028</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">-9.798642</td>
|
|
<td class="org-right">0.000312</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000441</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">0.000028</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000039</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">-15.901711</td>
|
|
<td class="org-right">0.000538</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000761</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">-6.472749</td>
|
|
<td class="org-right">0.000369</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000522</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">-10.124922</td>
|
|
<td class="org-right">0.000382</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000540</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">-3.765137</td>
|
|
<td class="org-right">0.000126</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000178</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">-1.580516</td>
|
|
<td class="org-right">0.000407</td>
|
|
<td class="org-right">0.072524</td>
|
|
<td class="org-right">0.000409</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-4.314947</td>
|
|
<td class="org-right">0.256635</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.497801</td>
|
|
<td class="org-right">0.001694</td>
|
|
<td class="org-right">0.633712</td>
|
|
<td class="org-right">0.001745</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-5.451619</td>
|
|
<td class="org-right">1.094747</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.749665</td>
|
|
<td class="org-right">0.003523</td>
|
|
<td class="org-right">0.885514</td>
|
|
<td class="org-right">0.003550</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-8.462788</td>
|
|
<td class="org-right">2.227753</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.986262</td>
|
|
<td class="org-right">0.003724</td>
|
|
<td class="org-right">1.122049</td>
|
|
<td class="org-right">0.003753</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-9.319339</td>
|
|
<td class="org-right">2.355190</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.064142</td>
|
|
<td class="org-right">0.000457</td>
|
|
<td class="org-right">0.132097</td>
|
|
<td class="org-right">0.000503</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.131338</td>
|
|
<td class="org-right">0.315606</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.716895</td>
|
|
<td class="org-right">0.001010</td>
|
|
<td class="org-right">0.284820</td>
|
|
<td class="org-right">0.001033</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.560366</td>
|
|
<td class="org-right">0.648276</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.731543</td>
|
|
<td class="org-right">0.000876</td>
|
|
<td class="org-right">0.299468</td>
|
|
<td class="org-right">0.000903</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-2.906815</td>
|
|
<td class="org-right">0.566781</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.416230</td>
|
|
<td class="org-right">0.000531</td>
|
|
<td class="org-right">0.484123</td>
|
|
<td class="org-right">0.000580</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-4.189759</td>
|
|
<td class="org-right">0.363707</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.512392</td>
|
|
<td class="org-right">0.004245</td>
|
|
<td class="org-right">0.617978</td>
|
|
<td class="org-right">0.004282</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-8.171121</td>
|
|
<td class="org-right">2.686994</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.095023</td>
|
|
<td class="org-right">0.000712</td>
|
|
<td class="org-right">0.662886</td>
|
|
<td class="org-right">0.000755</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-4.652422</td>
|
|
<td class="org-right">0.473859</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.513658</td>
|
|
<td class="org-right">0.001488</td>
|
|
<td class="org-right">0.283003</td>
|
|
<td class="org-right">0.001534</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-3.637926</td>
|
|
<td class="org-right">0.962760</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.742290</td>
|
|
<td class="org-right">0.001696</td>
|
|
<td class="org-right">0.408566</td>
|
|
<td class="org-right">0.001792</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-3.221762</td>
|
|
<td class="org-right">1.124209</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.838828</td>
|
|
<td class="org-right">0.003554</td>
|
|
<td class="org-right">0.603393</td>
|
|
<td class="org-right">0.003719</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-11.299761</td>
|
|
<td class="org-right">2.333710</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.822821</td>
|
|
<td class="org-right">0.002003</td>
|
|
<td class="org-right">0.265885</td>
|
|
<td class="org-right">0.002050</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-5.091993</td>
|
|
<td class="org-right">1.286195</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.015282</td>
|
|
<td class="org-right">0.004435</td>
|
|
<td class="org-right">0.090668</td>
|
|
<td class="org-right">0.004552</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-2.090801</td>
|
|
<td class="org-right">2.856122</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.247103</td>
|
|
<td class="org-right">0.002942</td>
|
|
<td class="org-right">0.089865</td>
|
|
<td class="org-right">0.003076</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-6.422439</td>
|
|
<td class="org-right">1.930442</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.955721</td>
|
|
<td class="org-right">0.003402</td>
|
|
<td class="org-right">0.091703</td>
|
|
<td class="org-right">0.003482</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-8.155936</td>
|
|
<td class="org-right">2.184944</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.445326</td>
|
|
<td class="org-right">0.004050</td>
|
|
<td class="org-right">0.055464</td>
|
|
<td class="org-right">0.004311</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-4.226845</td>
|
|
<td class="org-right">2.705490</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.917150</td>
|
|
<td class="org-right">0.003311</td>
|
|
<td class="org-right">0.583364</td>
|
|
<td class="org-right">0.003361</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-8.368473</td>
|
|
<td class="org-right">2.109226</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.259143</td>
|
|
<td class="org-right">0.001461</td>
|
|
<td class="org-right">0.357370</td>
|
|
<td class="org-right">0.001559</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-9.117846</td>
|
|
<td class="org-right">0.978175</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.212019</td>
|
|
<td class="org-right">0.004670</td>
|
|
<td class="org-right">0.408535</td>
|
|
<td class="org-right">0.004793</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-13.092808</td>
|
|
<td class="org-right">3.007386</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.410615</td>
|
|
<td class="org-right">0.000390</td>
|
|
<td class="org-right">0.285631</td>
|
|
<td class="org-right">0.000551</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.996862</td>
|
|
<td class="org-right">0.345646</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.133288</td>
|
|
<td class="org-right">0.002934</td>
|
|
<td class="org-right">0.799440</td>
|
|
<td class="org-right">0.002993</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-12.086094</td>
|
|
<td class="org-right">1.878439</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.299331</td>
|
|
<td class="org-right">0.004557</td>
|
|
<td class="org-right">0.742272</td>
|
|
<td class="org-right">0.004580</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-9.242030</td>
|
|
<td class="org-right">2.873786</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.220753</td>
|
|
<td class="org-right">0.001826</td>
|
|
<td class="org-right">0.490066</td>
|
|
<td class="org-right">0.001864</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-4.288152</td>
|
|
<td class="org-right">1.169733</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.267303</td>
|
|
<td class="org-right">0.003310</td>
|
|
<td class="org-right">0.433548</td>
|
|
<td class="org-right">0.003360</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-6.997992</td>
|
|
<td class="org-right">2.108374</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.630371</td>
|
|
<td class="org-right">0.001893</td>
|
|
<td class="org-right">0.168033</td>
|
|
<td class="org-right">0.001961</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.861759</td>
|
|
<td class="org-right">1.230832</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.910464</td>
|
|
<td class="org-right">0.001192</td>
|
|
<td class="org-right">0.215502</td>
|
|
<td class="org-right">0.001403</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-6.650163</td>
|
|
<td class="org-right">0.880384</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.616696</td>
|
|
<td class="org-right">0.004825</td>
|
|
<td class="org-right">0.252648</td>
|
|
<td class="org-right">0.004882</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-7.563064</td>
|
|
<td class="org-right">3.063237</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431467</td>
|
|
<td class="org-right">0.000036</td>
|
|
<td class="org-right">0.038771</td>
|
|
<td class="org-right">0.000054</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.081074</td>
|
|
<td class="org-right">0.033797</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.608829</td>
|
|
<td class="org-right">0.001551</td>
|
|
<td class="org-right">0.217551</td>
|
|
<td class="org-right">0.001718</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-2.792043</td>
|
|
<td class="org-right">1.078202</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788766</td>
|
|
<td class="org-right">0.000031</td>
|
|
<td class="org-right">0.092387</td>
|
|
<td class="org-right">0.000051</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.027234</td>
|
|
<td class="org-right">0.032164</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.952486</td>
|
|
<td class="org-right">0.001049</td>
|
|
<td class="org-right">0.355202</td>
|
|
<td class="org-right">0.001220</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-5.897402</td>
|
|
<td class="org-right">0.765867</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.269902</td>
|
|
<td class="org-right">0.004249</td>
|
|
<td class="org-right">0.672494</td>
|
|
<td class="org-right">0.004297</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-17.009600</td>
|
|
<td class="org-right">2.696656</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.426484</td>
|
|
<td class="org-right">0.000798</td>
|
|
<td class="org-right">0.127811</td>
|
|
<td class="org-right">0.000857</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-3.570030</td>
|
|
<td class="org-right">0.537873</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.080989</td>
|
|
<td class="org-right">0.001362</td>
|
|
<td class="org-right">0.282285</td>
|
|
<td class="org-right">0.001399</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-5.092432</td>
|
|
<td class="org-right">0.877951</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.760519</td>
|
|
<td class="org-right">0.000387</td>
|
|
<td class="org-right">0.461784</td>
|
|
<td class="org-right">0.000509</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-8.606864</td>
|
|
<td class="org-right">0.319341</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.934535</td>
|
|
<td class="org-right">0.002075</td>
|
|
<td class="org-right">0.234182</td>
|
|
<td class="org-right">0.002166</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-6.474585</td>
|
|
<td class="org-right">1.359089</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.391131</td>
|
|
<td class="org-right">0.000182</td>
|
|
<td class="org-right">0.026842</td>
|
|
<td class="org-right">0.000190</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">0.026606</td>
|
|
<td class="org-right">0.119431</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.311160</td>
|
|
<td class="org-right">0.005178</td>
|
|
<td class="org-right">0.166709</td>
|
|
<td class="org-right">0.005204</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">5.841616</td>
|
|
<td class="org-right">3.265410</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.985878</td>
|
|
<td class="org-right">0.002795</td>
|
|
<td class="org-right">0.182456</td>
|
|
<td class="org-right">0.002995</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-6.239834</td>
|
|
<td class="org-right">1.879206</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.565762</td>
|
|
<td class="org-right">0.001070</td>
|
|
<td class="org-right">0.164020</td>
|
|
<td class="org-right">0.001198</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.878012</td>
|
|
<td class="org-right">0.751604</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.121588</td>
|
|
<td class="org-right">0.002097</td>
|
|
<td class="org-right">0.176091</td>
|
|
<td class="org-right">0.002223</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-6.218310</td>
|
|
<td class="org-right">1.395126</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.712455</td>
|
|
<td class="org-right">0.000806</td>
|
|
<td class="org-right">0.239644</td>
|
|
<td class="org-right">0.000890</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-2.733308</td>
|
|
<td class="org-right">0.558170</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.350324</td>
|
|
<td class="org-right">0.001756</td>
|
|
<td class="org-right">0.377482</td>
|
|
<td class="org-right">0.001798</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-7.227535</td>
|
|
<td class="org-right">1.128051</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.403404</td>
|
|
<td class="org-right">0.003266</td>
|
|
<td class="org-right">0.153560</td>
|
|
<td class="org-right">0.003354</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-6.551142</td>
|
|
<td class="org-right">2.104834</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.212229</td>
|
|
<td class="org-right">0.004822</td>
|
|
<td class="org-right">0.185596</td>
|
|
<td class="org-right">0.004867</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-9.477848</td>
|
|
<td class="org-right">3.054048</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.299895</td>
|
|
<td class="org-right">0.006613</td>
|
|
<td class="org-right">0.371551</td>
|
|
<td class="org-right">0.006711</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-26.888239</td>
|
|
<td class="org-right">4.211229</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.645723</td>
|
|
<td class="org-right">0.000950</td>
|
|
<td class="org-right">0.115449</td>
|
|
<td class="org-right">0.000983</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.483371</td>
|
|
<td class="org-right">0.616780</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.373081</td>
|
|
<td class="org-right">0.003867</td>
|
|
<td class="org-right">0.842621</td>
|
|
<td class="org-right">0.003881</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-4.002573</td>
|
|
<td class="org-right">2.435465</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.007910</td>
|
|
<td class="org-right">0.000865</td>
|
|
<td class="org-right">0.242711</td>
|
|
<td class="org-right">0.000877</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-0.181413</td>
|
|
<td class="org-right">0.550475</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.974640</td>
|
|
<td class="org-right">0.000755</td>
|
|
<td class="org-right">0.209441</td>
|
|
<td class="org-right">0.000769</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-0.350464</td>
|
|
<td class="org-right">0.482646</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.624316</td>
|
|
<td class="org-right">0.001250</td>
|
|
<td class="org-right">0.359086</td>
|
|
<td class="org-right">0.001261</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-2.456074</td>
|
|
<td class="org-right">0.791270</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.277692</td>
|
|
<td class="org-right">0.000996</td>
|
|
<td class="org-right">0.512431</td>
|
|
<td class="org-right">0.001014</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-1.612261</td>
|
|
<td class="org-right">0.636414</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.963415</td>
|
|
<td class="org-right">0.001961</td>
|
|
<td class="org-right">0.296567</td>
|
|
<td class="org-right">0.002038</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-6.358308</td>
|
|
<td class="org-right">1.278744</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">5.85</td>
|
|
<td class="org-right">1.75</td>
|
|
<td class="org-right">-5.63</td>
|
|
<td class="org-right">4.79</td>
|
|
<td class="org-right">1.11</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga822c16" class="outline-3">
|
|
<h3 id="orga822c16"><span class="section-number-3">2.6</span> VTZ-BFD</h3>
|
|
<div class="outline-text-3" id="text-2-6">
|
|
</div>
|
|
<div id="outline-container-orgc2f106a" class="outline-4">
|
|
<h4 id="orgc2f106a"><span class="section-number-4">2.6.1</span> CCSD(T)</h4>
|
|
<div class="outline-text-4" id="text-2-6-1">
|
|
<table id="orgf6d36a5" 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">-1.008436</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">-5.427472</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">-14.945398</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">-24.163293</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">-0.499043</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">-0.196093</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">-9.790590</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">-0.181799</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">-15.882204</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">-6.468767</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">-10.115047</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">-3.762765</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">-1.581711</td>
|
|
<td class="org-right">0.074232</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-3.242985</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.478674</td>
|
|
<td class="org-right">0.625645</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-10.513868</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.727519</td>
|
|
<td class="org-right">0.876404</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-14.179031</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.960797</td>
|
|
<td class="org-right">1.111596</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-15.878341</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.056141</td>
|
|
<td class="org-right">0.129627</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-2.681602</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.705994</td>
|
|
<td class="org-right">0.280436</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-5.311028</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.722273</td>
|
|
<td class="org-right">0.296716</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-4.633521</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.404435</td>
|
|
<td class="org-right">0.479834</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-6.880995</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.480675</td>
|
|
<td class="org-right">0.610676</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-12.753600</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.080865</td>
|
|
<td class="org-right">0.657222</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-8.206828</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.488160</td>
|
|
<td class="org-right">0.270098</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-11.735518</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.710194</td>
|
|
<td class="org-right">0.400519</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-8.271300</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.788022</td>
|
|
<td class="org-right">0.596143</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-15.849245</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.802251</td>
|
|
<td class="org-right">0.259732</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-8.953503</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.974170</td>
|
|
<td class="org-right">0.083373</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-6.668402</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.196743</td>
|
|
<td class="org-right">0.088052</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-7.560187</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.917944</td>
|
|
<td class="org-right">0.090342</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-9.010093</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.379472</td>
|
|
<td class="org-right">0.052887</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-5.843976</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.885687</td>
|
|
<td class="org-right">0.577926</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-11.781052</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.231656</td>
|
|
<td class="org-right">0.351366</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-12.885154</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.161842</td>
|
|
<td class="org-right">0.399349</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-18.857479</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.395638</td>
|
|
<td class="org-right">0.282505</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-5.958152</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.096496</td>
|
|
<td class="org-right">0.790649</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-17.602030</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.271027</td>
|
|
<td class="org-right">0.732336</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-15.476709</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.195829</td>
|
|
<td class="org-right">0.478724</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-11.405350</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.235478</td>
|
|
<td class="org-right">0.426760</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-11.257525</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.609599</td>
|
|
<td class="org-right">0.165158</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.665860</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.873550</td>
|
|
<td class="org-right">0.211214</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-9.341166</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.571555</td>
|
|
<td class="org-right">0.244910</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-12.418209</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431324</td>
|
|
<td class="org-right">0.039137</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">0.148744</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.571797</td>
|
|
<td class="org-right">0.212411</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-6.016966</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.786075</td>
|
|
<td class="org-right">0.090939</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.935801</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.923964</td>
|
|
<td class="org-right">0.342783</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-13.690245</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.232092</td>
|
|
<td class="org-right">0.654740</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-28.150360</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.413905</td>
|
|
<td class="org-right">0.124271</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-5.791039</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.064019</td>
|
|
<td class="org-right">0.275343</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-9.448561</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.740597</td>
|
|
<td class="org-right">0.452878</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-14.195353</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.898524</td>
|
|
<td class="org-right">0.225730</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-11.778343</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390139</td>
|
|
<td class="org-right">0.026540</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.163335</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.275523</td>
|
|
<td class="org-right">0.148325</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-5.694556</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.942255</td>
|
|
<td class="org-right">0.177847</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-9.131896</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.541168</td>
|
|
<td class="org-right">0.159921</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-6.450081</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.102262</td>
|
|
<td class="org-right">0.164729</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-13.347871</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.703585</td>
|
|
<td class="org-right">0.236733</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-4.560283</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.339517</td>
|
|
<td class="org-right">0.373622</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-9.650012</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.378843</td>
|
|
<td class="org-right">0.148748</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-9.570940</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.182182</td>
|
|
<td class="org-right">0.184931</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-9.895046</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.259095</td>
|
|
<td class="org-right">0.379640</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-21.811970</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.636796</td>
|
|
<td class="org-right">0.111266</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-6.107879</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.357558</td>
|
|
<td class="org-right">0.837770</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-7.046836</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.001166</td>
|
|
<td class="org-right">0.240315</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-1.684898</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.969181</td>
|
|
<td class="org-right">0.208330</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-1.047681</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.617793</td>
|
|
<td class="org-right">0.357899</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-3.201007</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.269768</td>
|
|
<td class="org-right">0.510831</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-2.615881</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.935621</td>
|
|
<td class="org-right">0.290652</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-10.070160</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9.11</td>
|
|
<td class="org-right">-9.10</td>
|
|
<td class="org-right">5.55</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5f568d8" class="outline-4">
|
|
<h4 id="org5f568d8"><span class="section-number-4">2.6.2</span> DFT</h4>
|
|
<div class="outline-text-4" id="text-2-6-2">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org055077c"></a>PBE<br />
|
|
<div class="outline-text-5" id="text-2-6-2-1">
|
|
<table id="orgecac9dc" 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">-0.995991</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">-5.419118</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">-14.944194</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">-24.193196</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">-0.497460</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">-0.200687</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">-9.787241</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">-0.187487</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">-15.899796</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">-6.463623</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">-10.113356</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">-3.765007</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">-1.580650</td>
|
|
<td class="org-right">0.087199</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">4.894017</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.486965</td>
|
|
<td class="org-right">0.653810</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">7.159796</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.735055</td>
|
|
<td class="org-right">0.906981</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">5.007887</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.964553</td>
|
|
<td class="org-right">1.141559</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">2.923734</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.051717</td>
|
|
<td class="org-right">0.135139</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.777688</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.697363</td>
|
|
<td class="org-right">0.283326</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-3.497800</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.728559</td>
|
|
<td class="org-right">0.314522</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">6.539772</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.408198</td>
|
|
<td class="org-right">0.496701</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">3.702898</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.488662</td>
|
|
<td class="org-right">0.632970</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">1.236350</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.079635</td>
|
|
<td class="org-right">0.670679</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">0.237715</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.509687</td>
|
|
<td class="org-right">0.303328</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">9.116634</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.732795</td>
|
|
<td class="org-right">0.413881</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">0.113545</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.857917</td>
|
|
<td class="org-right">0.639206</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">11.173671</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.808394</td>
|
|
<td class="org-right">0.275919</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">1.204396</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.988660</td>
|
|
<td class="org-right">0.100271</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">3.935165</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.243727</td>
|
|
<td class="org-right">0.106336</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">3.913345</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.962770</td>
|
|
<td class="org-right">0.118780</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">8.835315</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.457231</td>
|
|
<td class="org-right">0.070838</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">5.420598</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.917097</td>
|
|
<td class="org-right">0.603264</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">4.118822</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.252686</td>
|
|
<td class="org-right">0.357971</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-8.740856</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.216050</td>
|
|
<td class="org-right">0.421539</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-4.932762</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.396219</td>
|
|
<td class="org-right">0.287944</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-2.545448</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.124195</td>
|
|
<td class="org-right">0.815443</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-2.043976</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.279257</td>
|
|
<td class="org-right">0.756944</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-0.034932</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.211030</td>
|
|
<td class="org-right">0.507212</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">6.470739</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.272333</td>
|
|
<td class="org-right">0.455960</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">7.065490</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.608881</td>
|
|
<td class="org-right">0.167227</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-2.367787</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.903909</td>
|
|
<td class="org-right">0.213253</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-8.061664</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.605991</td>
|
|
<td class="org-right">0.264541</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-0.100055</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428730</td>
|
|
<td class="org-right">0.027355</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.244695</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.607418</td>
|
|
<td class="org-right">0.213534</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-5.312317</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.783761</td>
|
|
<td class="org-right">0.085614</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-4.277016</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.944031</td>
|
|
<td class="org-right">0.369549</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">3.105646</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.260667</td>
|
|
<td class="org-right">0.696348</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-2.040800</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.424248</td>
|
|
<td class="org-right">0.139547</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">3.794796</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.076950</td>
|
|
<td class="org-right">0.294791</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">2.755123</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.750531</td>
|
|
<td class="org-right">0.470912</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-2.878996</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.943718</td>
|
|
<td class="org-right">0.256682</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">7.644064</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.393856</td>
|
|
<td class="org-right">0.018882</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-4.968665</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.278649</td>
|
|
<td class="org-right">0.146967</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-6.546793</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.009634</td>
|
|
<td class="org-right">0.210042</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">11.070235</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.564199</td>
|
|
<td class="org-right">0.166943</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-2.043735</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.116488</td>
|
|
<td class="org-right">0.189243</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">2.034774</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.707406</td>
|
|
<td class="org-right">0.248864</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">3.052369</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.339672</td>
|
|
<td class="org-right">0.383670</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-3.344494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.403913</td>
|
|
<td class="org-right">0.177201</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">8.283867</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.225336</td>
|
|
<td class="org-right">0.212184</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">7.206144</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.334579</td>
|
|
<td class="org-right">0.421631</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">4.537734</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.656755</td>
|
|
<td class="org-right">0.126741</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">3.602451</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.347111</td>
|
|
<td class="org-right">0.832340</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-10.454500</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.997928</td>
|
|
<td class="org-right">0.238002</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-3.136498</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.973696</td>
|
|
<td class="org-right">0.213769</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">2.365398</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.615863</td>
|
|
<td class="org-right">0.358477</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-2.838362</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.259303</td>
|
|
<td class="org-right">0.504458</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-6.615368</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.964948</td>
|
|
<td class="org-right">0.300145</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-4.113561</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">4.57</td>
|
|
<td class="org-right">1.00</td>
|
|
<td class="org-right">5.32</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org2566302"></a>BLYP<br />
|
|
<div class="outline-text-5" id="text-2-6-2-2">
|
|
<table id="org5111381" 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">-0.990724</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">-5.412035</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">-14.919266</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">-24.195703</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">-0.495143</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">-0.196415</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">-9.773575</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">-0.183293</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">-15.895611</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">-6.436111</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">-10.087796</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">-3.745916</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">-1.576501</td>
|
|
<td class="org-right">0.090634</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">7.049468</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.442751</td>
|
|
<td class="org-right">0.628395</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-8.788532</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.683411</td>
|
|
<td class="org-right">0.878768</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-12.695652</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.904358</td>
|
|
<td class="org-right">1.109429</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-17.238068</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.042774</td>
|
|
<td class="org-right">0.135595</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">1.063769</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.685429</td>
|
|
<td class="org-right">0.283108</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-3.634447</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.705222</td>
|
|
<td class="org-right">0.302901</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-0.752635</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.384027</td>
|
|
<td class="org-right">0.486563</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-2.659044</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.426873</td>
|
|
<td class="org-right">0.610143</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-13.088176</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.051779</td>
|
|
<td class="org-right">0.659172</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-6.983033</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.473092</td>
|
|
<td class="org-right">0.287482</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-0.826773</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.705111</td>
|
|
<td class="org-right">0.397465</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-10.187534</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.806732</td>
|
|
<td class="org-right">0.603475</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-11.248075</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.760496</td>
|
|
<td class="org-right">0.260665</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-8.367819</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.925185</td>
|
|
<td class="org-right">0.086653</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-4.610273</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.211343</td>
|
|
<td class="org-right">0.096374</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-2.338174</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.921408</td>
|
|
<td class="org-right">0.106531</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">1.148990</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.456313</td>
|
|
<td class="org-right">0.064907</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">1.698944</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.881225</td>
|
|
<td class="org-right">0.583293</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-8.413018</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.237978</td>
|
|
<td class="org-right">0.352081</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-12.436373</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.189432</td>
|
|
<td class="org-right">0.407925</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-13.475759</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.363324</td>
|
|
<td class="org-right">0.285243</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-4.240357</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.080384</td>
|
|
<td class="org-right">0.792166</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-16.650319</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.213982</td>
|
|
<td class="org-right">0.733579</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-14.696914</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.172336</td>
|
|
<td class="org-right">0.491583</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-3.336267</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.239825</td>
|
|
<td class="org-right">0.437036</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-4.809541</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.578024</td>
|
|
<td class="org-right">0.163615</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-4.634269</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.900105</td>
|
|
<td class="org-right">0.209259</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-10.568046</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.560892</td>
|
|
<td class="org-right">0.250872</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-8.677149</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.423039</td>
|
|
<td class="org-right">0.030210</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-5.453102</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.606894</td>
|
|
<td class="org-right">0.214776</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-4.533028</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.786019</td>
|
|
<td class="org-right">0.094462</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">1.274872</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.908692</td>
|
|
<td class="org-right">0.361542</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-1.918770</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.209436</td>
|
|
<td class="org-right">0.681714</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-11.223336</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.409081</td>
|
|
<td class="org-right">0.140364</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">4.306933</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.058095</td>
|
|
<td class="org-right">0.294235</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">2.406227</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.726008</td>
|
|
<td class="org-right">0.467004</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-5.331044</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.914237</td>
|
|
<td class="org-right">0.245052</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">0.346439</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.387892</td>
|
|
<td class="org-right">0.021306</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-3.447793</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.248963</td>
|
|
<td class="org-right">0.146404</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-6.900326</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.984541</td>
|
|
<td class="org-right">0.193320</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">0.577220</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.555878</td>
|
|
<td class="org-right">0.165124</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.185129</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.059180</td>
|
|
<td class="org-right">0.186958</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">0.601303</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.679821</td>
|
|
<td class="org-right">0.253424</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">5.913901</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.310387</td>
|
|
<td class="org-right">0.388847</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-0.095742</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.338710</td>
|
|
<td class="org-right">0.163119</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-0.553088</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.183279</td>
|
|
<td class="org-right">0.199872</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-0.519508</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.274016</td>
|
|
<td class="org-right">0.394998</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-12.174640</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.609889</td>
|
|
<td class="org-right">0.118058</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-1.846244</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.301180</td>
|
|
<td class="org-right">0.838491</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-6.594540</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.981718</td>
|
|
<td class="org-right">0.245516</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">1.578798</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.950108</td>
|
|
<td class="org-right">0.213906</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">2.451146</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.595816</td>
|
|
<td class="org-right">0.364471</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">0.923186</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.241116</td>
|
|
<td class="org-right">0.514629</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-0.232952</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.938421</td>
|
|
<td class="org-right">0.296894</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-6.153216</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5.58</td>
|
|
<td class="org-right">-4.44</td>
|
|
<td class="org-right">5.80</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org00971cf"></a>PBE0<br />
|
|
<div class="outline-text-5" id="text-2-6-2-3">
|
|
<table id="org0283952" 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">-0.997403</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">-5.421836</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">-14.950473</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">-24.191931</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">-0.499425</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">-0.201027</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">-9.791806</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">-0.187580</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">-15.900347</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">-6.467784</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">-10.118287</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">-3.766385</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">-1.583607</td>
|
|
<td class="org-right">0.086779</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">4.630417</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.483540</td>
|
|
<td class="org-right">0.641017</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-0.867601</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.738962</td>
|
|
<td class="org-right">0.897589</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-0.885439</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.976908</td>
|
|
<td class="org-right">1.136684</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-0.135562</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.053762</td>
|
|
<td class="org-right">0.132501</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-0.878119</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.700648</td>
|
|
<td class="org-right">0.279961</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-5.609285</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.733658</td>
|
|
<td class="org-right">0.312971</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">5.566845</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.414741</td>
|
|
<td class="org-right">0.494629</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">2.402552</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.497175</td>
|
|
<td class="org-right">0.626590</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-2.767530</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.087640</td>
|
|
<td class="org-right">0.668102</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-1.378975</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.491495</td>
|
|
<td class="org-right">0.277853</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-6.869428</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.719381</td>
|
|
<td class="org-right">0.397198</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-10.355225</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.829845</td>
|
|
<td class="org-right">0.607314</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-8.839069</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.800526</td>
|
|
<td class="org-right">0.260403</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-8.532254</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.992501</td>
|
|
<td class="org-right">0.091554</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-1.534621</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.232663</td>
|
|
<td class="org-right">0.090259</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-6.175081</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.950426</td>
|
|
<td class="org-right">0.099605</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-3.196895</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.427906</td>
|
|
<td class="org-right">0.044044</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-11.392800</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.906759</td>
|
|
<td class="org-right">0.585725</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-6.886885</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.248357</td>
|
|
<td class="org-right">0.349159</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-14.270335</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.195453</td>
|
|
<td class="org-right">0.395908</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-21.016443</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.401668</td>
|
|
<td class="org-right">0.284530</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-4.687354</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.122893</td>
|
|
<td class="org-right">0.803008</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-9.846612</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.287977</td>
|
|
<td class="org-right">0.750152</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-4.297097</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.200224</td>
|
|
<td class="org-right">0.487156</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-6.114165</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.258027</td>
|
|
<td class="org-right">0.436419</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-5.196545</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.614960</td>
|
|
<td class="org-right">0.165061</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.726559</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.898354</td>
|
|
<td class="org-right">0.206998</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-11.986513</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.597823</td>
|
|
<td class="org-right">0.247577</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-10.744900</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.429693</td>
|
|
<td class="org-right">0.027640</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.065499</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.596813</td>
|
|
<td class="org-right">0.203856</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-11.385494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.784788</td>
|
|
<td class="org-right">0.084336</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-5.079099</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.928903</td>
|
|
<td class="org-right">0.345292</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-12.116270</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.257466</td>
|
|
<td class="org-right">0.676153</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-14.713280</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.425865</td>
|
|
<td class="org-right">0.134634</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">0.711350</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.077845</td>
|
|
<td class="org-right">0.287188</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-2.015515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.751984</td>
|
|
<td class="org-right">0.461902</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-8.532720</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.923450</td>
|
|
<td class="org-right">0.231297</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-8.285315</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.394033</td>
|
|
<td class="org-right">0.018873</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-4.974234</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.283835</td>
|
|
<td class="org-right">0.145782</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-7.290276</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.984919</td>
|
|
<td class="org-right">0.184225</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-5.130183</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.561463</td>
|
|
<td class="org-right">0.161690</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-5.340024</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.109172</td>
|
|
<td class="org-right">0.173603</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-7.779456</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.712147</td>
|
|
<td class="org-right">0.245512</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">0.948883</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.345644</td>
|
|
<td class="org-right">0.379583</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-5.909120</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.401825</td>
|
|
<td class="org-right">0.165251</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">0.785044</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.211842</td>
|
|
<td class="org-right">0.193207</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-4.701706</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.303546</td>
|
|
<td class="org-right">0.384565</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-18.721908</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.653405</td>
|
|
<td class="org-right">0.120635</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-0.229187</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.363882</td>
|
|
<td class="org-right">0.834559</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-9.061833</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.001358</td>
|
|
<td class="org-right">0.236123</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-4.315690</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.978607</td>
|
|
<td class="org-right">0.213371</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">2.115412</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.623570</td>
|
|
<td class="org-right">0.358908</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-2.567531</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.269705</td>
|
|
<td class="org-right">0.505619</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-5.886768</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.948316</td>
|
|
<td class="org-right">0.281583</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-15.760880</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6.40</td>
|
|
<td class="org-right">-5.78</td>
|
|
<td class="org-right">5.49</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgbf348fd"></a>B3LYP<br />
|
|
<div class="outline-text-5" id="text-2-6-2-4">
|
|
<table id="org64dd04c" 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">-1.001064</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">-5.432579</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">-14.960253</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">-24.226363</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">-0.500247</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">-0.200497</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">-9.801065</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">-0.187080</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">-15.923078</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">-6.464760</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">-10.122081</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">-3.766551</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">-1.592187</td>
|
|
<td class="org-right">0.090876</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">7.201446</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.494274</td>
|
|
<td class="org-right">0.628623</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-8.645039</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.751531</td>
|
|
<td class="org-right">0.885387</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-8.542116</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.989941</td>
|
|
<td class="org-right">1.123304</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-8.531671</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.068218</td>
|
|
<td class="org-right">0.135393</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.936957</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.718234</td>
|
|
<td class="org-right">0.285162</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.345487</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.738986</td>
|
|
<td class="org-right">0.305914</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">1.138201</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.424792</td>
|
|
<td class="org-right">0.491474</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">0.422772</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.509544</td>
|
|
<td class="org-right">0.615972</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-9.430071</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.100245</td>
|
|
<td class="org-right">0.666680</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-2.271412</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.505811</td>
|
|
<td class="org-right">0.272167</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-10.437318</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.747159</td>
|
|
<td class="org-right">0.391502</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-13.929547</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.870086</td>
|
|
<td class="org-right">0.591351</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-18.855819</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.808673</td>
|
|
<td class="org-right">0.254014</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-12.541678</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.004344</td>
|
|
<td class="org-right">0.083838</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-6.376706</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.275124</td>
|
|
<td class="org-right">0.088509</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-7.273579</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.979586</td>
|
|
<td class="org-right">0.096255</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-5.299467</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.501355</td>
|
|
<td class="org-right">0.048629</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-8.515754</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.936484</td>
|
|
<td class="org-right">0.580334</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-10.269904</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.275461</td>
|
|
<td class="org-right">0.351890</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-12.556392</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.245379</td>
|
|
<td class="org-right">0.398729</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-19.246046</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.410104</td>
|
|
<td class="org-right">0.287530</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-2.804710</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.153635</td>
|
|
<td class="org-right">0.796992</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-13.621906</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.296977</td>
|
|
<td class="org-right">0.741331</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-9.832294</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.217584</td>
|
|
<td class="org-right">0.483693</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-8.287407</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.285837</td>
|
|
<td class="org-right">0.429934</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-9.266125</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.625330</td>
|
|
<td class="org-right">0.164831</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.871087</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.935022</td>
|
|
<td class="org-right">0.208413</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-11.098820</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.628720</td>
|
|
<td class="org-right">0.245143</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-12.272272</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.432351</td>
|
|
<td class="org-right">0.031357</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-4.733448</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.637498</td>
|
|
<td class="org-right">0.210638</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-7.129861</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.795469</td>
|
|
<td class="org-right">0.094726</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">1.440471</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.950292</td>
|
|
<td class="org-right">0.348162</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-10.315058</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.282112</td>
|
|
<td class="org-right">0.678996</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-12.929499</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.439126</td>
|
|
<td class="org-right">0.137814</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">2.707283</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.093834</td>
|
|
<td class="org-right">0.292276</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">1.177336</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.769157</td>
|
|
<td class="org-right">0.467352</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-5.113110</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.955135</td>
|
|
<td class="org-right">0.230992</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-8.476416</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.396296</td>
|
|
<td class="org-right">0.022136</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-2.926456</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.295499</td>
|
|
<td class="org-right">0.148166</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-5.794155</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.025725</td>
|
|
<td class="org-right">0.179569</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-8.051430</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.587322</td>
|
|
<td class="org-right">0.163998</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.892121</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.107901</td>
|
|
<td class="org-right">0.178382</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-4.780522</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.719460</td>
|
|
<td class="org-right">0.254207</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">6.404796</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.356920</td>
|
|
<td class="org-right">0.391420</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">1.518645</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.402174</td>
|
|
<td class="org-right">0.158012</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-3.757373</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.235507</td>
|
|
<td class="org-right">0.190348</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-6.495673</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.346045</td>
|
|
<td class="org-right">0.377809</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-22.961482</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.649142</td>
|
|
<td class="org-right">0.116040</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.112604</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.387458</td>
|
|
<td class="org-right">0.852876</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">2.432198</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.014671</td>
|
|
<td class="org-right">0.247626</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">2.903058</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.983754</td>
|
|
<td class="org-right">0.216709</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">4.210211</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.636906</td>
|
|
<td class="org-right">0.369615</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">4.150912</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.289854</td>
|
|
<td class="org-right">0.522317</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">4.591301</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.977315</td>
|
|
<td class="org-right">0.287685</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-11.931853</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">7.27</td>
|
|
<td class="org-right">-5.77</td>
|
|
<td class="org-right">6.63</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org6dafa17" class="outline-4">
|
|
<h4 id="org6dafa17"><span class="section-number-4">2.6.3</span> \(\mu=0\)</h4>
|
|
<div class="outline-text-4" id="text-2-6-3">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="orgc756fe8"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-6-3-1">
|
|
<table id="org0b8fd40" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-0.995992</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.415558</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.940443</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">16</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.189715</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">31</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500912</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196167</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.782786</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">29</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.181859</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.894323</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">49</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.462420</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">13</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.109303</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.762540</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.578351</td>
|
|
<td class="org-right">0.081447</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">1.284579</td>
|
|
<td class="org-right">13</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.486658</td>
|
|
<td class="org-right">0.653717</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">7.101799</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.734919</td>
|
|
<td class="org-right">0.900154</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">0.724062</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.964457</td>
|
|
<td class="org-right">1.127868</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-5.667860</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.048645</td>
|
|
<td class="org-right">0.132174</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.082932</td>
|
|
<td class="org-right">33</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.697257</td>
|
|
<td class="org-right">0.279875</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-5.663400</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.720982</td>
|
|
<td class="org-right">0.303599</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-0.314363</td>
|
|
<td class="org-right">73</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.404619</td>
|
|
<td class="org-right">0.486325</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-2.808176</td>
|
|
<td class="org-right">72</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.488560</td>
|
|
<td class="org-right">0.629822</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-0.738983</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.079908</td>
|
|
<td class="org-right">0.660702</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-6.023073</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.505024</td>
|
|
<td class="org-right">0.306679</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">11.219545</td>
|
|
<td class="org-right">84</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.732585</td>
|
|
<td class="org-right">0.422703</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">5.649403</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.857754</td>
|
|
<td class="org-right">0.653548</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">20.173326</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.808316</td>
|
|
<td class="org-right">0.283454</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">5.932583</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.988360</td>
|
|
<td class="org-right">0.107474</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">8.455052</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.243422</td>
|
|
<td class="org-right">0.113264</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">8.260677</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.958747</td>
|
|
<td class="org-right">0.123980</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">12.098658</td>
|
|
<td class="org-right">240</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.456767</td>
|
|
<td class="org-right">0.077338</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">9.498968</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.916997</td>
|
|
<td class="org-right">0.605291</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">5.390807</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.252411</td>
|
|
<td class="org-right">0.356263</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-9.812252</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.215957</td>
|
|
<td class="org-right">0.425486</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-2.455895</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.396005</td>
|
|
<td class="org-right">0.284877</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-4.469499</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.124753</td>
|
|
<td class="org-right">0.811223</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-4.691679</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.278207</td>
|
|
<td class="org-right">0.749697</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-4.582609</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.210857</td>
|
|
<td class="org-right">0.511600</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">9.224172</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.269427</td>
|
|
<td class="org-right">0.458633</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">8.743064</td>
|
|
<td class="org-right">299</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.608318</td>
|
|
<td class="org-right">0.166963</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-2.532958</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.903995</td>
|
|
<td class="org-right">0.213369</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-7.988970</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.605570</td>
|
|
<td class="org-right">0.269892</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">3.258070</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428677</td>
|
|
<td class="org-right">0.036343</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-1.604381</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.606297</td>
|
|
<td class="org-right">0.220415</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-0.994505</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.783411</td>
|
|
<td class="org-right">0.086332</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-3.826415</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.943963</td>
|
|
<td class="org-right">0.378390</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">8.653352</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.260976</td>
|
|
<td class="org-right">0.691755</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-4.922720</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.418508</td>
|
|
<td class="org-right">0.134810</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">0.821781</td>
|
|
<td class="org-right">81</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.073200</td>
|
|
<td class="org-right">0.288590</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-1.136001</td>
|
|
<td class="org-right">71</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.750439</td>
|
|
<td class="org-right">0.464916</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-6.641476</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.940809</td>
|
|
<td class="org-right">0.263699</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">12.047451</td>
|
|
<td class="org-right">157</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.393635</td>
|
|
<td class="org-right">0.029917</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">1.956080</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.277559</td>
|
|
<td class="org-right">0.155257</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-1.344670</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.004245</td>
|
|
<td class="org-right">0.215599</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">14.557367</td>
|
|
<td class="org-right">90</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.560764</td>
|
|
<td class="org-right">0.165529</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-2.931389</td>
|
|
<td class="org-right">73</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.116300</td>
|
|
<td class="org-right">0.191460</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">3.426198</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.703892</td>
|
|
<td class="org-right">0.239648</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-2.730835</td>
|
|
<td class="org-right">72</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.339400</td>
|
|
<td class="org-right">0.374244</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-9.259387</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.400926</td>
|
|
<td class="org-right">0.182319</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">11.495056</td>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.221277</td>
|
|
<td class="org-right">0.217650</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">10.636558</td>
|
|
<td class="org-right">167</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.334377</td>
|
|
<td class="org-right">0.436426</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">13.821823</td>
|
|
<td class="org-right">384</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.651773</td>
|
|
<td class="org-right">0.126693</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">3.572196</td>
|
|
<td class="org-right">43</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.345989</td>
|
|
<td class="org-right">0.815437</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-21.061197</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.997705</td>
|
|
<td class="org-right">0.233341</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-6.061354</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.968252</td>
|
|
<td class="org-right">0.203888</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-3.835575</td>
|
|
<td class="org-right">67</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.612396</td>
|
|
<td class="org-right">0.347120</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-9.965140</td>
|
|
<td class="org-right">137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.259889</td>
|
|
<td class="org-right">0.493701</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-13.365151</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.964628</td>
|
|
<td class="org-right">0.307765</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">0.668260</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6.31</td>
|
|
<td class="org-right">0.91</td>
|
|
<td class="org-right">7.93</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org5450758"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-6-3-2">
|
|
<table id="org12f3e30" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-0.997691</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>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.417028</td>
|
|
<td class="org-right">0.000023</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>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.941519</td>
|
|
<td class="org-right">0.000042</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">16</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.189637</td>
|
|
<td class="org-right">0.000067</td>
|
|
<td class="org-right">0.000000</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">31</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500002</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196419</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.000000</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.789446</td>
|
|
<td class="org-right">0.000116</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000164</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">29</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182142</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.893331</td>
|
|
<td class="org-right">0.000156</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000220</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">49</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.462465</td>
|
|
<td class="org-right">0.000029</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000042</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">13</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.108990</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>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.758559</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000037</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.587371</td>
|
|
<td class="org-right">0.000685</td>
|
|
<td class="org-right">0.089678</td>
|
|
<td class="org-right">0.000685</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">6.449530</td>
|
|
<td class="org-right">0.430013</td>
|
|
<td class="org-right">13</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.491119</td>
|
|
<td class="org-right">0.000143</td>
|
|
<td class="org-right">0.657059</td>
|
|
<td class="org-right">0.000151</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">9.198847</td>
|
|
<td class="org-right">0.094977</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.744313</td>
|
|
<td class="org-right">0.000153</td>
|
|
<td class="org-right">0.910249</td>
|
|
<td class="org-right">0.000163</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">7.058664</td>
|
|
<td class="org-right">0.102040</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.985780</td>
|
|
<td class="org-right">0.000267</td>
|
|
<td class="org-right">1.151713</td>
|
|
<td class="org-right">0.000275</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">9.295102</td>
|
|
<td class="org-right">0.172290</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.049921</td>
|
|
<td class="org-right">0.000042</td>
|
|
<td class="org-right">0.132891</td>
|
|
<td class="org-right">0.000048</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-0.633032</td>
|
|
<td class="org-right">0.030199</td>
|
|
<td class="org-right">33</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.705087</td>
|
|
<td class="org-right">0.000064</td>
|
|
<td class="org-right">0.288055</td>
|
|
<td class="org-right">0.000070</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-0.530061</td>
|
|
<td class="org-right">0.044019</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.726587</td>
|
|
<td class="org-right">0.000039</td>
|
|
<td class="org-right">0.309555</td>
|
|
<td class="org-right">0.000048</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">3.423191</td>
|
|
<td class="org-right">0.030193</td>
|
|
<td class="org-right">73</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.414304</td>
|
|
<td class="org-right">0.000072</td>
|
|
<td class="org-right">0.497270</td>
|
|
<td class="org-right">0.000079</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">4.060166</td>
|
|
<td class="org-right">0.049375</td>
|
|
<td class="org-right">72</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.492938</td>
|
|
<td class="org-right">0.000675</td>
|
|
<td class="org-right">0.634386</td>
|
|
<td class="org-right">0.000677</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">2.124594</td>
|
|
<td class="org-right">0.425075</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.094450</td>
|
|
<td class="org-right">0.000070</td>
|
|
<td class="org-right">0.677415</td>
|
|
<td class="org-right">0.000080</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">4.464655</td>
|
|
<td class="org-right">0.050041</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.488826</td>
|
|
<td class="org-right">0.000099</td>
|
|
<td class="org-right">0.282352</td>
|
|
<td class="org-right">0.000154</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-4.046143</td>
|
|
<td class="org-right">0.096917</td>
|
|
<td class="org-right">84</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.724654</td>
|
|
<td class="org-right">0.000105</td>
|
|
<td class="org-right">0.414295</td>
|
|
<td class="org-right">0.000189</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">0.373618</td>
|
|
<td class="org-right">0.118741</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.830280</td>
|
|
<td class="org-right">0.000259</td>
|
|
<td class="org-right">0.626591</td>
|
|
<td class="org-right">0.000406</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">3.257186</td>
|
|
<td class="org-right">0.254561</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.795598</td>
|
|
<td class="org-right">0.000131</td>
|
|
<td class="org-right">0.269580</td>
|
|
<td class="org-right">0.000138</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-2.773893</td>
|
|
<td class="org-right">0.086306</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.976179</td>
|
|
<td class="org-right">0.000188</td>
|
|
<td class="org-right">0.093141</td>
|
|
<td class="org-right">0.000206</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-0.538747</td>
|
|
<td class="org-right">0.129335</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.225737</td>
|
|
<td class="org-right">0.000248</td>
|
|
<td class="org-right">0.094581</td>
|
|
<td class="org-right">0.000260</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-3.463180</td>
|
|
<td class="org-right">0.163182</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.932152</td>
|
|
<td class="org-right">0.000271</td>
|
|
<td class="org-right">0.097302</td>
|
|
<td class="org-right">0.000315</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-4.642333</td>
|
|
<td class="org-right">0.197734</td>
|
|
<td class="org-right">240</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.426862</td>
|
|
<td class="org-right">0.001154</td>
|
|
<td class="org-right">0.047588</td>
|
|
<td class="org-right">0.001161</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-9.169431</td>
|
|
<td class="org-right">0.728730</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.910378</td>
|
|
<td class="org-right">0.000231</td>
|
|
<td class="org-right">0.600016</td>
|
|
<td class="org-right">0.000280</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">2.080514</td>
|
|
<td class="org-right">0.175622</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.256879</td>
|
|
<td class="org-right">0.000058</td>
|
|
<td class="org-right">0.363544</td>
|
|
<td class="org-right">0.000167</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-5.243288</td>
|
|
<td class="org-right">0.104655</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.198133</td>
|
|
<td class="org-right">0.000311</td>
|
|
<td class="org-right">0.411468</td>
|
|
<td class="org-right">0.000440</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-11.252768</td>
|
|
<td class="org-right">0.276385</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.398220</td>
|
|
<td class="org-right">0.000062</td>
|
|
<td class="org-right">0.289227</td>
|
|
<td class="org-right">0.000072</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-1.740360</td>
|
|
<td class="org-right">0.045276</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.131832</td>
|
|
<td class="org-right">0.000446</td>
|
|
<td class="org-right">0.821466</td>
|
|
<td class="org-right">0.000474</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">1.735401</td>
|
|
<td class="org-right">0.297488</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.285696</td>
|
|
<td class="org-right">0.000340</td>
|
|
<td class="org-right">0.759671</td>
|
|
<td class="org-right">0.000344</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">1.676056</td>
|
|
<td class="org-right">0.215762</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.206981</td>
|
|
<td class="org-right">0.000106</td>
|
|
<td class="org-right">0.500506</td>
|
|
<td class="org-right">0.000159</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">2.262684</td>
|
|
<td class="org-right">0.099662</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.254871</td>
|
|
<td class="org-right">0.000219</td>
|
|
<td class="org-right">0.444511</td>
|
|
<td class="org-right">0.000270</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-0.118796</td>
|
|
<td class="org-right">0.169367</td>
|
|
<td class="org-right">299</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.611015</td>
|
|
<td class="org-right">0.000052</td>
|
|
<td class="org-right">0.169494</td>
|
|
<td class="org-right">0.000067</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-0.944764</td>
|
|
<td class="org-right">0.042175</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.908333</td>
|
|
<td class="org-right">0.000114</td>
|
|
<td class="org-right">0.218694</td>
|
|
<td class="org-right">0.000133</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-4.647615</td>
|
|
<td class="org-right">0.083317</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.591584</td>
|
|
<td class="org-right">0.000264</td>
|
|
<td class="org-right">0.256733</td>
|
|
<td class="org-right">0.000310</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-4.999669</td>
|
|
<td class="org-right">0.194331</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.427761</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.034924</td>
|
|
<td class="org-right">0.000013</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-2.494725</td>
|
|
<td class="org-right">0.007906</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.609167</td>
|
|
<td class="org-right">0.000104</td>
|
|
<td class="org-right">0.223111</td>
|
|
<td class="org-right">0.000124</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">0.697301</td>
|
|
<td class="org-right">0.077810</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788072</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.091652</td>
|
|
<td class="org-right">0.000016</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.488367</td>
|
|
<td class="org-right">0.010340</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.933846</td>
|
|
<td class="org-right">0.000123</td>
|
|
<td class="org-right">0.354955</td>
|
|
<td class="org-right">0.000262</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-6.052491</td>
|
|
<td class="org-right">0.164617</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.262509</td>
|
|
<td class="org-right">0.000229</td>
|
|
<td class="org-right">0.683610</td>
|
|
<td class="org-right">0.000327</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-10.033741</td>
|
|
<td class="org-right">0.205384</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.418696</td>
|
|
<td class="org-right">0.000055</td>
|
|
<td class="org-right">0.129248</td>
|
|
<td class="org-right">0.000129</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-2.667891</td>
|
|
<td class="org-right">0.080786</td>
|
|
<td class="org-right">81</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.075456</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.286006</td>
|
|
<td class="org-right">0.000131</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-2.756996</td>
|
|
<td class="org-right">0.082387</td>
|
|
<td class="org-right">71</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.758903</td>
|
|
<td class="org-right">0.000071</td>
|
|
<td class="org-right">0.469451</td>
|
|
<td class="org-right">0.000138</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-3.795498</td>
|
|
<td class="org-right">0.086373</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.914957</td>
|
|
<td class="org-right">0.000143</td>
|
|
<td class="org-right">0.232181</td>
|
|
<td class="org-right">0.000241</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-7.730181</td>
|
|
<td class="org-right">0.151360</td>
|
|
<td class="org-right">157</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.391236</td>
|
|
<td class="org-right">0.000015</td>
|
|
<td class="org-right">0.026952</td>
|
|
<td class="org-right">0.000016</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">0.095162</td>
|
|
<td class="org-right">0.009813</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.281468</td>
|
|
<td class="org-right">0.000073</td>
|
|
<td class="org-right">0.157807</td>
|
|
<td class="org-right">0.000084</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">0.255489</td>
|
|
<td class="org-right">0.052819</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.970240</td>
|
|
<td class="org-right">0.000181</td>
|
|
<td class="org-right">0.183579</td>
|
|
<td class="org-right">0.000360</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-5.535555</td>
|
|
<td class="org-right">0.226038</td>
|
|
<td class="org-right">90</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.559080</td>
|
|
<td class="org-right">0.000074</td>
|
|
<td class="org-right">0.165748</td>
|
|
<td class="org-right">0.000172</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-2.793854</td>
|
|
<td class="org-right">0.108167</td>
|
|
<td class="org-right">73</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.100373</td>
|
|
<td class="org-right">0.000070</td>
|
|
<td class="org-right">0.175443</td>
|
|
<td class="org-right">0.000091</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-6.624373</td>
|
|
<td class="org-right">0.057243</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.704866</td>
|
|
<td class="org-right">0.000059</td>
|
|
<td class="org-right">0.242398</td>
|
|
<td class="org-right">0.000068</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-1.005493</td>
|
|
<td class="org-right">0.042425</td>
|
|
<td class="org-right">72</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.344545</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.382074</td>
|
|
<td class="org-right">0.000071</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-4.345991</td>
|
|
<td class="org-right">0.044616</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.379447</td>
|
|
<td class="org-right">0.000128</td>
|
|
<td class="org-right">0.161467</td>
|
|
<td class="org-right">0.000144</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-1.589492</td>
|
|
<td class="org-right">0.090531</td>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.199816</td>
|
|
<td class="org-right">0.000166</td>
|
|
<td class="org-right">0.197496</td>
|
|
<td class="org-right">0.000230</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-2.010676</td>
|
|
<td class="org-right">0.144225</td>
|
|
<td class="org-right">167</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.301927</td>
|
|
<td class="org-right">0.000561</td>
|
|
<td class="org-right">0.406276</td>
|
|
<td class="org-right">0.000642</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-5.097743</td>
|
|
<td class="org-right">0.402960</td>
|
|
<td class="org-right">384</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.632480</td>
|
|
<td class="org-right">0.000083</td>
|
|
<td class="org-right">0.115361</td>
|
|
<td class="org-right">0.000098</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.538251</td>
|
|
<td class="org-right">0.061258</td>
|
|
<td class="org-right">43</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.371770</td>
|
|
<td class="org-right">0.000425</td>
|
|
<td class="org-right">0.854641</td>
|
|
<td class="org-right">0.000431</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">3.539634</td>
|
|
<td class="org-right">0.270357</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.002718</td>
|
|
<td class="org-right">0.000059</td>
|
|
<td class="org-right">0.244155</td>
|
|
<td class="org-right">0.000066</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">0.724775</td>
|
|
<td class="org-right">0.041604</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.971805</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.213242</td>
|
|
<td class="org-right">0.000067</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">2.034166</td>
|
|
<td class="org-right">0.042232</td>
|
|
<td class="org-right">67</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.623075</td>
|
|
<td class="org-right">0.000093</td>
|
|
<td class="org-right">0.364510</td>
|
|
<td class="org-right">0.000100</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">0.947580</td>
|
|
<td class="org-right">0.062550</td>
|
|
<td class="org-right">137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.277757</td>
|
|
<td class="org-right">0.000145</td>
|
|
<td class="org-right">0.519191</td>
|
|
<td class="org-right">0.000151</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">2.629616</td>
|
|
<td class="org-right">0.094560</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.955719</td>
|
|
<td class="org-right">0.000131</td>
|
|
<td class="org-right">0.303829</td>
|
|
<td class="org-right">0.000205</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-1.801746</td>
|
|
<td class="org-right">0.128826</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">3.52</td>
|
|
<td class="org-right">0.19</td>
|
|
<td class="org-right">-1.03</td>
|
|
<td class="org-right">4.39</td>
|
|
<td class="org-right">0.04</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org67ff54f" class="outline-4">
|
|
<h4 id="org67ff54f"><span class="section-number-4">2.6.4</span> \(\mu=1/4\)</h4>
|
|
<div class="outline-text-4" id="text-2-6-4">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org1199085"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-6-4-1">
|
|
<table id="orgb5b06f9" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</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>
|
|
<td class="org-right">13</td>
|
|
</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>
|
|
<td class="org-right">18</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>
|
|
<td class="org-right">127</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>
|
|
<td class="org-right">31</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">29</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">42</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>
|
|
<td class="org-right">61</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>
|
|
<td class="org-right">122</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>
|
|
<td class="org-right">55</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>
|
|
<td class="org-right">13</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>
|
|
<td class="org-right">740</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>
|
|
<td class="org-right">904</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>
|
|
<td class="org-right">6100</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>
|
|
<td class="org-right">66</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>
|
|
<td class="org-right">171</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>
|
|
<td class="org-right">145</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>
|
|
<td class="org-right">162</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>
|
|
<td class="org-right">7505</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>
|
|
<td class="org-right">411</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>
|
|
<td class="org-right">631</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>
|
|
<td class="org-right">410</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>
|
|
<td class="org-right">1516</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>
|
|
<td class="org-right">2396</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>
|
|
<td class="org-right">2816</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>
|
|
<td class="org-right">795</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>
|
|
<td class="org-right">1948</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>
|
|
<td class="org-right">90</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>
|
|
<td class="org-right">763</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>
|
|
<td class="org-right">47</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>
|
|
<td class="org-right">673</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>
|
|
<td class="org-right">337</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>
|
|
<td class="org-right">3021</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>
|
|
<td class="org-right">16693</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>
|
|
<td class="org-right">939</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>
|
|
<td class="org-right">1414</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>
|
|
<td class="org-right">184</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>
|
|
<td class="org-right">46</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>
|
|
<td class="org-right">1785</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">23</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>
|
|
<td class="org-right">5</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>
|
|
<td class="org-right">206</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>
|
|
<td class="org-right">10976</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>
|
|
<td class="org-right">83</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>
|
|
<td class="org-right">152</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>
|
|
<td class="org-right">192</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>
|
|
<td class="org-right">344</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">386</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>
|
|
<td class="org-right">170</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>
|
|
<td class="org-right">78</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>
|
|
<td class="org-right">2543</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>
|
|
<td class="org-right">610</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>
|
|
<td class="org-right">889</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>
|
|
<td class="org-right">4209</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>
|
|
<td class="org-right">2239</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>
|
|
<td class="org-right">12283</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>
|
|
<td class="org-right">2332</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>
|
|
<td class="org-right">29250</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>
|
|
<td class="org-right">302</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>
|
|
<td class="org-right">269</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>
|
|
<td class="org-right">1302</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>
|
|
<td class="org-right">2019</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>
|
|
<td class="org-right">845</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">4.58</td>
|
|
<td class="org-right">1.06</td>
|
|
<td class="org-right">5.72</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org9ba0311"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-6-4-2">
|
|
<table id="org386b457" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">13</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">18</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">127</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">31</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">29</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">42</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">61</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">122</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">55</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>
|
|
<td class="org-right">13</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>
|
|
<td class="org-right">740</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>
|
|
<td class="org-right">904</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>
|
|
<td class="org-right">6100</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>
|
|
<td class="org-right">66</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>
|
|
<td class="org-right">171</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>
|
|
<td class="org-right">145</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>
|
|
<td class="org-right">162</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>
|
|
<td class="org-right">7505</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>
|
|
<td class="org-right">411</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>
|
|
<td class="org-right">631</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>
|
|
<td class="org-right">410</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>
|
|
<td class="org-right">1516</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>
|
|
<td class="org-right">2396</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>
|
|
<td class="org-right">2816</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>
|
|
<td class="org-right">795</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>
|
|
<td class="org-right">1948</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>
|
|
<td class="org-right">90</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>
|
|
<td class="org-right">763</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>
|
|
<td class="org-right">47</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>
|
|
<td class="org-right">673</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>
|
|
<td class="org-right">337</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>
|
|
<td class="org-right">3021</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>
|
|
<td class="org-right">16693</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>
|
|
<td class="org-right">939</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>
|
|
<td class="org-right">1414</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>
|
|
<td class="org-right">184</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>
|
|
<td class="org-right">46</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>
|
|
<td class="org-right">1785</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">23</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>
|
|
<td class="org-right">5</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>
|
|
<td class="org-right">206</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>
|
|
<td class="org-right">10976</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>
|
|
<td class="org-right">83</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>
|
|
<td class="org-right">152</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>
|
|
<td class="org-right">192</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>
|
|
<td class="org-right">344</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">386</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>
|
|
<td class="org-right">170</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>
|
|
<td class="org-right">78</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>
|
|
<td class="org-right">2543</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>
|
|
<td class="org-right">610</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>
|
|
<td class="org-right">889</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>
|
|
<td class="org-right">4209</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>
|
|
<td class="org-right">2239</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>
|
|
<td class="org-right">12283</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>
|
|
<td class="org-right">2332</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>
|
|
<td class="org-right">29250</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>
|
|
<td class="org-right">302</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>
|
|
<td class="org-right">269</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>
|
|
<td class="org-right">1302</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>
|
|
<td class="org-right">2019</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>
|
|
<td class="org-right">845</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">3.39</td>
|
|
<td class="org-right">0.77</td>
|
|
<td class="org-right">-0.59</td>
|
|
<td class="org-right">4.44</td>
|
|
<td class="org-right">0.34</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-orge4e8cbc" class="outline-4">
|
|
<h4 id="orge4e8cbc"><span class="section-number-4">2.6.5</span> \(\mu=1/2\)</h4>
|
|
<div class="outline-text-4" id="text-2-6-5">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org4209d84"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-6-5-1">
|
|
<table id="org22ecf47" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">142</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>
|
|
<td class="org-right">1745</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>
|
|
<td class="org-right">332</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">278</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">369</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>
|
|
<td class="org-right">659</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>
|
|
<td class="org-right">1094</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>
|
|
<td class="org-right">273</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.582425</td>
|
|
<td class="org-right">0.081867</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">1.547929</td>
|
|
<td class="org-right">141</td>
|
|
</tr>
|
|
|
|
<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>
|
|
<td class="org-right">24583</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>
|
|
<td class="org-right">48984</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>
|
|
<td class="org-right">387245</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>
|
|
<td class="org-right">1207</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>
|
|
<td class="org-right">1463</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>
|
|
<td class="org-right">2609</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>
|
|
<td class="org-right">3357</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>
|
|
<td class="org-right">401797</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>
|
|
<td class="org-right">27417</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>
|
|
<td class="org-right">22915</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>
|
|
<td class="org-right">10430</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>
|
|
<td class="org-right">92560</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>
|
|
<td class="org-right">149631</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>
|
|
<td class="org-right">188008</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>
|
|
<td class="org-right">46952</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>
|
|
<td class="org-right">87113</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>
|
|
<td class="org-right">8432</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>
|
|
<td class="org-right">43317</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>
|
|
<td class="org-right">1685</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>
|
|
<td class="org-right">91645</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>
|
|
<td class="org-right">5996</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>
|
|
<td class="org-right">145275</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>
|
|
<td class="org-right">1661290</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>
|
|
<td class="org-right">37520</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>
|
|
<td class="org-right">103416</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>
|
|
<td class="org-right">6332</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>
|
|
<td class="org-right">1228</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>
|
|
<td class="org-right">97849</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">881</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">8914</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>
|
|
<td class="org-right">202086</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>
|
|
<td class="org-right">1194</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>
|
|
<td class="org-right">4200</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>
|
|
<td class="org-right">6186</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>
|
|
<td class="org-right">22374</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">5758</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>
|
|
<td class="org-right">19081</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>
|
|
<td class="org-right">1692</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>
|
|
<td class="org-right">220607</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>
|
|
<td class="org-right">7371</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>
|
|
<td class="org-right">25692</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>
|
|
<td class="org-right">1342830</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>
|
|
<td class="org-right">145468</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>
|
|
<td class="org-right">1389460</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>
|
|
<td class="org-right">139264</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>
|
|
<td class="org-right">6730478</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>
|
|
<td class="org-right">3641</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>
|
|
<td class="org-right">4235</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>
|
|
<td class="org-right">20069</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>
|
|
<td class="org-right">41778</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>
|
|
<td class="org-right">26149</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6.77</td>
|
|
<td class="org-right">-6.71</td>
|
|
<td class="org-right">4.56</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org44a80e3"></a>DMC without Jastrow<br />
|
|
<div class="outline-text-5" id="text-2-6-5-2">
|
|
<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" />
|
|
|
|
<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">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">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">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">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">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">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">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">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">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">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">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">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>
|
|
|
|
<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">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>
|
|
</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="org1db6083"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-6-5-3">
|
|
<table id="orgd398c7f" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">142</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>
|
|
<td class="org-right">1745</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>
|
|
<td class="org-right">332</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">278</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">369</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>
|
|
<td class="org-right">659</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>
|
|
<td class="org-right">1094</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>
|
|
<td class="org-right">273</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.588032</td>
|
|
<td class="org-right">0.000589</td>
|
|
<td class="org-right">0.080752</td>
|
|
<td class="org-right">0.000589</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">0.848293</td>
|
|
<td class="org-right">0.369822</td>
|
|
<td class="org-right">141</td>
|
|
</tr>
|
|
|
|
<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>
|
|
<td class="org-right">24583</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>
|
|
<td class="org-right">48984</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>
|
|
<td class="org-right">387245</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>
|
|
<td class="org-right">1207</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>
|
|
<td class="org-right">1463</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>
|
|
<td class="org-right">2609</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>
|
|
<td class="org-right">3357</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>
|
|
<td class="org-right">401797</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>
|
|
<td class="org-right">27417</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>
|
|
<td class="org-right">22915</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>
|
|
<td class="org-right">10430</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>
|
|
<td class="org-right">92560</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>
|
|
<td class="org-right">149631</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>
|
|
<td class="org-right">188008</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>
|
|
<td class="org-right">46952</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>
|
|
<td class="org-right">87113</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>
|
|
<td class="org-right">8432</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>
|
|
<td class="org-right">43317</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>
|
|
<td class="org-right">1685</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>
|
|
<td class="org-right">91645</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>
|
|
<td class="org-right">5996</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>
|
|
<td class="org-right">145275</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>
|
|
<td class="org-right">1661290</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>
|
|
<td class="org-right">37520</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>
|
|
<td class="org-right">103416</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>
|
|
<td class="org-right">6332</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>
|
|
<td class="org-right">1228</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>
|
|
<td class="org-right">97849</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">881</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">8914</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>
|
|
<td class="org-right">202086</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>
|
|
<td class="org-right">1194</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>
|
|
<td class="org-right">4200</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>
|
|
<td class="org-right">6186</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>
|
|
<td class="org-right">22374</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>
|
|
<td class="org-right">11</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>
|
|
<td class="org-right">5758</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>
|
|
<td class="org-right">19081</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>
|
|
<td class="org-right">1692</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>
|
|
<td class="org-right">220607</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>
|
|
<td class="org-right">7371</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>
|
|
<td class="org-right">25692</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>
|
|
<td class="org-right">1342830</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>
|
|
<td class="org-right">145468</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>
|
|
<td class="org-right">1389460</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>
|
|
<td class="org-right">139264</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>
|
|
<td class="org-right">6730478</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>
|
|
<td class="org-right">3641</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>
|
|
<td class="org-right">4235</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>
|
|
<td class="org-right">20069</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>
|
|
<td class="org-right">41778</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>
|
|
<td class="org-right">26149</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">2.46</td>
|
|
<td class="org-right">0.18</td>
|
|
<td class="org-right">-1.72</td>
|
|
<td class="org-right">3.02</td>
|
|
<td class="org-right">0.06</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org824c59e" class="outline-4">
|
|
<h4 id="org824c59e"><span class="section-number-4">2.6.6</span> \(\mu=1\)</h4>
|
|
<div class="outline-text-4" id="text-2-6-6">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="orgb0f3e25"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-6-6-1">
|
|
<table id="org30e7e17" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.004590</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">10</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.426316</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">595</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.950775</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">14342</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.226718</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2075</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500912</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196167</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.805482</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1010</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.181859</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.916920</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2197</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.468202</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2442</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.115949</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">10386</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.761555</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1077</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.581295</td>
|
|
<td class="org-right">0.075793</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-2.263666</td>
|
|
<td class="org-right">433</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.488261</td>
|
|
<td class="org-right">0.633806</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-5.392909</td>
|
|
<td class="org-right">1724878</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.740253</td>
|
|
<td class="org-right">0.883973</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-9.429309</td>
|
|
<td class="org-right">10195715</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.974869</td>
|
|
<td class="org-right">1.116766</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-12.634429</td>
|
|
<td class="org-right">1342000</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.054007</td>
|
|
<td class="org-right">0.126780</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-4.468142</td>
|
|
<td class="org-right">8664</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.704677</td>
|
|
<td class="org-right">0.276538</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-7.757554</td>
|
|
<td class="org-right">21073</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.729974</td>
|
|
<td class="org-right">0.301834</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-1.421740</td>
|
|
<td class="org-right">17180</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.412471</td>
|
|
<td class="org-right">0.483419</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-4.631504</td>
|
|
<td class="org-right">53073</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.496305</td>
|
|
<td class="org-right">0.616478</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-9.112655</td>
|
|
<td class="org-right">12059155</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.089555</td>
|
|
<td class="org-right">0.659591</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-6.719762</td>
|
|
<td class="org-right">586258</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.498796</td>
|
|
<td class="org-right">0.266998</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-13.681140</td>
|
|
<td class="org-right">2339948</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.742030</td>
|
|
<td class="org-right">0.398794</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-9.353728</td>
|
|
<td class="org-right">825873</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.863440</td>
|
|
<td class="org-right">0.603285</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-11.367516</td>
|
|
<td class="org-right">10551823</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.804672</td>
|
|
<td class="org-right">0.262407</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-7.274581</td>
|
|
<td class="org-right">12788080</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.989661</td>
|
|
<td class="org-right">0.088111</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-3.695499</td>
|
|
<td class="org-right">12649041</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.264756</td>
|
|
<td class="org-right">0.087263</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-8.055144</td>
|
|
<td class="org-right">6058905</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.958888</td>
|
|
<td class="org-right">0.091193</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-8.475641</td>
|
|
<td class="org-right">10688267</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.490135</td>
|
|
<td class="org-right">0.036699</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-16.002263</td>
|
|
<td class="org-right">402515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.924975</td>
|
|
<td class="org-right">0.579915</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-10.532790</td>
|
|
<td class="org-right">6396819</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.270606</td>
|
|
<td class="org-right">0.351863</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-12.573679</td>
|
|
<td class="org-right">25915</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.229068</td>
|
|
<td class="org-right">0.393404</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-22.587767</td>
|
|
<td class="org-right">13264605</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.400389</td>
|
|
<td class="org-right">0.282617</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-5.888208</td>
|
|
<td class="org-right">201179</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.143007</td>
|
|
<td class="org-right">0.796123</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-14.167006</td>
|
|
<td class="org-right">13019016</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.273976</td>
|
|
<td class="org-right">0.728063</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-18.158141</td>
|
|
<td class="org-right">1329615</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.210057</td>
|
|
<td class="org-right">0.477347</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-12.269523</td>
|
|
<td class="org-right">1516119</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.273743</td>
|
|
<td class="org-right">0.429595</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-9.478440</td>
|
|
<td class="org-right">11299202</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.617871</td>
|
|
<td class="org-right">0.166184</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.021801</td>
|
|
<td class="org-right">104095</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.938806</td>
|
|
<td class="org-right">0.211175</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-9.365274</td>
|
|
<td class="org-right">10957</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.614009</td>
|
|
<td class="org-right">0.245402</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-12.109566</td>
|
|
<td class="org-right">13009384</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.430399</td>
|
|
<td class="org-right">0.038065</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.523966</td>
|
|
<td class="org-right">44</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.638816</td>
|
|
<td class="org-right">0.215931</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-3.808194</td>
|
|
<td class="org-right">13044</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.784321</td>
|
|
<td class="org-right">0.087243</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-3.255145</td>
|
|
<td class="org-right">41</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.943468</td>
|
|
<td class="org-right">0.332504</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-20.140693</td>
|
|
<td class="org-right">788381</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.267946</td>
|
|
<td class="org-right">0.653334</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-29.032225</td>
|
|
<td class="org-right">13887352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.428705</td>
|
|
<td class="org-right">0.122311</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-7.021327</td>
|
|
<td class="org-right">9467</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.080938</td>
|
|
<td class="org-right">0.273632</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-10.522195</td>
|
|
<td class="org-right">60047</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.760796</td>
|
|
<td class="org-right">0.452578</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-14.383571</td>
|
|
<td class="org-right">202812</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.942374</td>
|
|
<td class="org-right">0.219972</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-15.391587</td>
|
|
<td class="org-right">1297991</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.389558</td>
|
|
<td class="org-right">0.025840</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.602301</td>
|
|
<td class="org-right">22</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.288006</td>
|
|
<td class="org-right">0.155373</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-1.272018</td>
|
|
<td class="org-right">97509</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.010191</td>
|
|
<td class="org-right">0.176351</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-10.071008</td>
|
|
<td class="org-right">1576234</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.577892</td>
|
|
<td class="org-right">0.160060</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-6.362841</td>
|
|
<td class="org-right">11196</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.106612</td>
|
|
<td class="org-right">0.170208</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-9.909477</td>
|
|
<td class="org-right">13592438</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.705149</td>
|
|
<td class="org-right">0.235124</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-5.570016</td>
|
|
<td class="org-right">242081</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.341888</td>
|
|
<td class="org-right">0.370950</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-11.326691</td>
|
|
<td class="org-right">1018764</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.389652</td>
|
|
<td class="org-right">0.157755</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-3.918892</td>
|
|
<td class="org-right">18860200</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.222120</td>
|
|
<td class="org-right">0.189251</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-7.184305</td>
|
|
<td class="org-right">19459285</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.330625</td>
|
|
<td class="org-right">0.380836</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-21.061450</td>
|
|
<td class="org-right">10290826</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.636181</td>
|
|
<td class="org-right">0.113070</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-4.976334</td>
|
|
<td class="org-right">5101174</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.355831</td>
|
|
<td class="org-right">0.827248</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-13.649441</td>
|
|
<td class="org-right">1873959</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.999600</td>
|
|
<td class="org-right">0.236221</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-4.253971</td>
|
|
<td class="org-right">48779</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.971003</td>
|
|
<td class="org-right">0.207623</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-1.491483</td>
|
|
<td class="org-right">70543</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.619455</td>
|
|
<td class="org-right">0.355164</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-4.917347</td>
|
|
<td class="org-right">475546</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.270920</td>
|
|
<td class="org-right">0.505717</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-5.825457</td>
|
|
<td class="org-right">1594422</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.969677</td>
|
|
<td class="org-right">0.291202</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-9.725354</td>
|
|
<td class="org-right">1660400</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9.06</td>
|
|
<td class="org-right">-9.06</td>
|
|
<td class="org-right">5.88</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org2257ece"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-6-6-2">
|
|
<table id="org36866ff" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.009333</td>
|
|
<td class="org-right">0.000023</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000032</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">10</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.429952</td>
|
|
<td class="org-right">0.000254</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000360</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">595</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.966696</td>
|
|
<td class="org-right">0.000236</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000334</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">14342</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.189361</td>
|
|
<td class="org-right">0.000258</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000365</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2075</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500004</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196327</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"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.796123</td>
|
|
<td class="org-right">0.000634</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000896</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1010</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182143</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.000000</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.897308</td>
|
|
<td class="org-right">0.000167</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000236</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2197</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.474481</td>
|
|
<td class="org-right">0.000451</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000638</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2442</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.128988</td>
|
|
<td class="org-right">0.000160</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000226</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">10386</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.766828</td>
|
|
<td class="org-right">0.000191</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000270</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1077</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.587760</td>
|
|
<td class="org-right">0.000404</td>
|
|
<td class="org-right">0.078422</td>
|
|
<td class="org-right">0.000405</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-0.613625</td>
|
|
<td class="org-right">0.254225</td>
|
|
<td class="org-right">433</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.501205</td>
|
|
<td class="org-right">0.000477</td>
|
|
<td class="org-right">0.641292</td>
|
|
<td class="org-right">0.000697</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-0.695563</td>
|
|
<td class="org-right">0.437438</td>
|
|
<td class="org-right">1724878</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.752980</td>
|
|
<td class="org-right">0.001163</td>
|
|
<td class="org-right">0.893057</td>
|
|
<td class="org-right">0.001269</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-3.729083</td>
|
|
<td class="org-right">0.796528</td>
|
|
<td class="org-right">10195715</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.986407</td>
|
|
<td class="org-right">0.001131</td>
|
|
<td class="org-right">1.126476</td>
|
|
<td class="org-right">0.001240</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-6.541293</td>
|
|
<td class="org-right">0.778411</td>
|
|
<td class="org-right">1342000</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.063568</td>
|
|
<td class="org-right">0.000138</td>
|
|
<td class="org-right">0.133611</td>
|
|
<td class="org-right">0.000289</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-0.181404</td>
|
|
<td class="org-right">0.181661</td>
|
|
<td class="org-right">8664</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.717705</td>
|
|
<td class="org-right">0.000218</td>
|
|
<td class="org-right">0.287744</td>
|
|
<td class="org-right">0.000335</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-0.725514</td>
|
|
<td class="org-right">0.210234</td>
|
|
<td class="org-right">21073</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.731842</td>
|
|
<td class="org-right">0.000180</td>
|
|
<td class="org-right">0.301881</td>
|
|
<td class="org-right">0.000312</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-1.392327</td>
|
|
<td class="org-right">0.195630</td>
|
|
<td class="org-right">17180</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.417017</td>
|
|
<td class="org-right">0.000286</td>
|
|
<td class="org-right">0.487052</td>
|
|
<td class="org-right">0.000383</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-2.352058</td>
|
|
<td class="org-right">0.240377</td>
|
|
<td class="org-right">53073</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.512367</td>
|
|
<td class="org-right">0.003390</td>
|
|
<td class="org-right">0.615706</td>
|
|
<td class="org-right">0.003407</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-9.597160</td>
|
|
<td class="org-right">2.138213</td>
|
|
<td class="org-right">12059155</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.095743</td>
|
|
<td class="org-right">0.000843</td>
|
|
<td class="org-right">0.665773</td>
|
|
<td class="org-right">0.000881</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-2.840799</td>
|
|
<td class="org-right">0.552812</td>
|
|
<td class="org-right">586258</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.509921</td>
|
|
<td class="org-right">0.002042</td>
|
|
<td class="org-right">0.283845</td>
|
|
<td class="org-right">0.002153</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-3.109134</td>
|
|
<td class="org-right">1.351245</td>
|
|
<td class="org-right">2339948</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.736593</td>
|
|
<td class="org-right">0.002474</td>
|
|
<td class="org-right">0.409333</td>
|
|
<td class="org-right">0.002493</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-2.740306</td>
|
|
<td class="org-right">1.564333</td>
|
|
<td class="org-right">825873</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.834149</td>
|
|
<td class="org-right">0.001030</td>
|
|
<td class="org-right">0.609581</td>
|
|
<td class="org-right">0.001112</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-7.416365</td>
|
|
<td class="org-right">0.697814</td>
|
|
<td class="org-right">10551823</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.829831</td>
|
|
<td class="org-right">0.001401</td>
|
|
<td class="org-right">0.270891</td>
|
|
<td class="org-right">0.001432</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-1.951220</td>
|
|
<td class="org-right">0.898880</td>
|
|
<td class="org-right">12788080</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.018175</td>
|
|
<td class="org-right">0.001747</td>
|
|
<td class="org-right">0.084783</td>
|
|
<td class="org-right">0.001810</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-5.783619</td>
|
|
<td class="org-right">1.135684</td>
|
|
<td class="org-right">12649041</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.255045</td>
|
|
<td class="org-right">0.003115</td>
|
|
<td class="org-right">0.098988</td>
|
|
<td class="org-right">0.003134</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-0.697741</td>
|
|
<td class="org-right">1.966796</td>
|
|
<td class="org-right">6058905</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.958774</td>
|
|
<td class="org-right">0.001094</td>
|
|
<td class="org-right">0.094771</td>
|
|
<td class="org-right">0.001131</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-6.230738</td>
|
|
<td class="org-right">0.709881</td>
|
|
<td class="org-right">10688267</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.423955</td>
|
|
<td class="org-right">0.001149</td>
|
|
<td class="org-right">0.045233</td>
|
|
<td class="org-right">0.001259</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-10.646862</td>
|
|
<td class="org-right">0.790293</td>
|
|
<td class="org-right">402515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.914273</td>
|
|
<td class="org-right">0.002474</td>
|
|
<td class="org-right">0.587004</td>
|
|
<td class="org-right">0.002493</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-6.084427</td>
|
|
<td class="org-right">1.564160</td>
|
|
<td class="org-right">6396819</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.257799</td>
|
|
<td class="org-right">0.000249</td>
|
|
<td class="org-right">0.360482</td>
|
|
<td class="org-right">0.000300</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-7.164861</td>
|
|
<td class="org-right">0.188259</td>
|
|
<td class="org-right">25915</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.201854</td>
|
|
<td class="org-right">0.001451</td>
|
|
<td class="org-right">0.407229</td>
|
|
<td class="org-right">0.001489</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-13.912448</td>
|
|
<td class="org-right">0.934071</td>
|
|
<td class="org-right">13264605</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.416652</td>
|
|
<td class="org-right">0.000452</td>
|
|
<td class="org-right">0.287655</td>
|
|
<td class="org-right">0.000480</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-2.726256</td>
|
|
<td class="org-right">0.300976</td>
|
|
<td class="org-right">201179</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.100072</td>
|
|
<td class="org-right">0.001474</td>
|
|
<td class="org-right">0.772794</td>
|
|
<td class="org-right">0.001505</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-28.806168</td>
|
|
<td class="org-right">0.944554</td>
|
|
<td class="org-right">13019016</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.301426</td>
|
|
<td class="org-right">0.001376</td>
|
|
<td class="org-right">0.742468</td>
|
|
<td class="org-right">0.001409</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-9.118962</td>
|
|
<td class="org-right">0.884061</td>
|
|
<td class="org-right">1329615</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.222226</td>
|
|
<td class="org-right">0.002577</td>
|
|
<td class="org-right">0.496146</td>
|
|
<td class="org-right">0.002666</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-0.473224</td>
|
|
<td class="org-right">1.672950</td>
|
|
<td class="org-right">1516119</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.262605</td>
|
|
<td class="org-right">0.002012</td>
|
|
<td class="org-right">0.435340</td>
|
|
<td class="org-right">0.002035</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-5.873355</td>
|
|
<td class="org-right">1.277162</td>
|
|
<td class="org-right">11299202</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.635528</td>
|
|
<td class="org-right">0.000529</td>
|
|
<td class="org-right">0.168828</td>
|
|
<td class="org-right">0.000580</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.362840</td>
|
|
<td class="org-right">0.363821</td>
|
|
<td class="org-right">104095</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.906637</td>
|
|
<td class="org-right">0.000675</td>
|
|
<td class="org-right">0.217271</td>
|
|
<td class="org-right">0.000723</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-5.540270</td>
|
|
<td class="org-right">0.453406</td>
|
|
<td class="org-right">10957</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.612011</td>
|
|
<td class="org-right">0.001290</td>
|
|
<td class="org-right">0.248003</td>
|
|
<td class="org-right">0.001322</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-10.477520</td>
|
|
<td class="org-right">0.829696</td>
|
|
<td class="org-right">13009384</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431540</td>
|
|
<td class="org-right">0.000021</td>
|
|
<td class="org-right">0.038886</td>
|
|
<td class="org-right">0.000021</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.008849</td>
|
|
<td class="org-right">0.012984</td>
|
|
<td class="org-right">44</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.605932</td>
|
|
<td class="org-right">0.000703</td>
|
|
<td class="org-right">0.220244</td>
|
|
<td class="org-right">0.000748</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-1.101968</td>
|
|
<td class="org-right">0.469642</td>
|
|
<td class="org-right">13044</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788442</td>
|
|
<td class="org-right">0.000037</td>
|
|
<td class="org-right">0.092110</td>
|
|
<td class="org-right">0.000037</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.200593</td>
|
|
<td class="org-right">0.023276</td>
|
|
<td class="org-right">41</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.949860</td>
|
|
<td class="org-right">0.000510</td>
|
|
<td class="org-right">0.357614</td>
|
|
<td class="org-right">0.001366</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-4.383977</td>
|
|
<td class="org-right">0.857123</td>
|
|
<td class="org-right">788381</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.272664</td>
|
|
<td class="org-right">0.001553</td>
|
|
<td class="org-right">0.680400</td>
|
|
<td class="org-right">0.002005</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-12.048205</td>
|
|
<td class="org-right">1.257986</td>
|
|
<td class="org-right">13887352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.425105</td>
|
|
<td class="org-right">0.000181</td>
|
|
<td class="org-right">0.128977</td>
|
|
<td class="org-right">0.000659</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-2.837971</td>
|
|
<td class="org-right">0.413506</td>
|
|
<td class="org-right">9467</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.081505</td>
|
|
<td class="org-right">0.000371</td>
|
|
<td class="org-right">0.285373</td>
|
|
<td class="org-right">0.000735</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-3.154370</td>
|
|
<td class="org-right">0.460917</td>
|
|
<td class="org-right">60047</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.761277</td>
|
|
<td class="org-right">0.000333</td>
|
|
<td class="org-right">0.465141</td>
|
|
<td class="org-right">0.000716</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-6.500636</td>
|
|
<td class="org-right">0.449305</td>
|
|
<td class="org-right">202812</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.933701</td>
|
|
<td class="org-right">0.002844</td>
|
|
<td class="org-right">0.240270</td>
|
|
<td class="org-right">0.002919</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-2.654498</td>
|
|
<td class="org-right">1.831658</td>
|
|
<td class="org-right">1297991</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390864</td>
|
|
<td class="org-right">0.000024</td>
|
|
<td class="org-right">0.026578</td>
|
|
<td class="org-right">0.000024</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.139466</td>
|
|
<td class="org-right">0.015163</td>
|
|
<td class="org-right">22</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.305524</td>
|
|
<td class="org-right">0.000510</td>
|
|
<td class="org-right">0.156685</td>
|
|
<td class="org-right">0.000562</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-0.448759</td>
|
|
<td class="org-right">0.352652</td>
|
|
<td class="org-right">97509</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.981433</td>
|
|
<td class="org-right">0.003611</td>
|
|
<td class="org-right">0.186818</td>
|
|
<td class="org-right">0.003626</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-3.503007</td>
|
|
<td class="org-right">2.275653</td>
|
|
<td class="org-right">1576234</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.562215</td>
|
|
<td class="org-right">0.000325</td>
|
|
<td class="org-right">0.164903</td>
|
|
<td class="org-right">0.000365</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.323968</td>
|
|
<td class="org-right">0.229135</td>
|
|
<td class="org-right">11196</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.129317</td>
|
|
<td class="org-right">0.000741</td>
|
|
<td class="org-right">0.180355</td>
|
|
<td class="org-right">0.001167</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-3.542582</td>
|
|
<td class="org-right">0.732195</td>
|
|
<td class="org-right">13592438</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.719066</td>
|
|
<td class="org-right">0.000307</td>
|
|
<td class="org-right">0.244576</td>
|
|
<td class="org-right">0.000546</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">0.361317</td>
|
|
<td class="org-right">0.342375</td>
|
|
<td class="org-right">242081</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.357136</td>
|
|
<td class="org-right">0.000652</td>
|
|
<td class="org-right">0.382641</td>
|
|
<td class="org-right">0.000793</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-3.990083</td>
|
|
<td class="org-right">0.497469</td>
|
|
<td class="org-right">1018764</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.416423</td>
|
|
<td class="org-right">0.001144</td>
|
|
<td class="org-right">0.158447</td>
|
|
<td class="org-right">0.001188</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-3.484794</td>
|
|
<td class="org-right">0.745671</td>
|
|
<td class="org-right">18860200</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.220705</td>
|
|
<td class="org-right">0.002360</td>
|
|
<td class="org-right">0.194409</td>
|
|
<td class="org-right">0.002372</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-3.947798</td>
|
|
<td class="org-right">1.488270</td>
|
|
<td class="org-right">19459285</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.313367</td>
|
|
<td class="org-right">0.001371</td>
|
|
<td class="org-right">0.389763</td>
|
|
<td class="org-right">0.001420</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-15.459897</td>
|
|
<td class="org-right">0.891301</td>
|
|
<td class="org-right">10290826</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.646091</td>
|
|
<td class="org-right">0.000638</td>
|
|
<td class="org-right">0.112435</td>
|
|
<td class="org-right">0.000744</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-5.374410</td>
|
|
<td class="org-right">0.466847</td>
|
|
<td class="org-right">5101174</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.383403</td>
|
|
<td class="org-right">0.000714</td>
|
|
<td class="org-right">0.849720</td>
|
|
<td class="org-right">0.000810</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">0.452119</td>
|
|
<td class="org-right">0.508139</td>
|
|
<td class="org-right">1873959</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.011546</td>
|
|
<td class="org-right">0.000151</td>
|
|
<td class="org-right">0.244710</td>
|
|
<td class="org-right">0.000243</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">1.072803</td>
|
|
<td class="org-right">0.152680</td>
|
|
<td class="org-right">48779</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.979101</td>
|
|
<td class="org-right">0.000156</td>
|
|
<td class="org-right">0.212264</td>
|
|
<td class="org-right">0.000247</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">1.420988</td>
|
|
<td class="org-right">0.154720</td>
|
|
<td class="org-right">70543</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.630771</td>
|
|
<td class="org-right">0.000326</td>
|
|
<td class="org-right">0.363930</td>
|
|
<td class="org-right">0.000378</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">0.583770</td>
|
|
<td class="org-right">0.236933</td>
|
|
<td class="org-right">475546</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.282083</td>
|
|
<td class="org-right">0.000683</td>
|
|
<td class="org-right">0.515237</td>
|
|
<td class="org-right">0.000709</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">0.148971</td>
|
|
<td class="org-right">0.445190</td>
|
|
<td class="org-right">1594422</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.967377</td>
|
|
<td class="org-right">0.002598</td>
|
|
<td class="org-right">0.303241</td>
|
|
<td class="org-right">0.002611</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-2.170380</td>
|
|
<td class="org-right">1.638215</td>
|
|
<td class="org-right">1660400</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">4.38</td>
|
|
<td class="org-right">0.94</td>
|
|
<td class="org-right">-4.24</td>
|
|
<td class="org-right">5.11</td>
|
|
<td class="org-right">0.31</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-orga842585" class="outline-4">
|
|
<h4 id="orga842585"><span class="section-number-4">2.6.7</span> FCI</h4>
|
|
<div class="outline-text-4" id="text-2-6-7">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org6dc92ec"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-6-7-1">
|
|
<table id="org6f9cf3c" 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"> </td>
|
|
<td class="org-right">e<sub>cal</sub></td>
|
|
<td class="org-right">ae<sub>cal</sub></td>
|
|
<td class="org-right">ae<sub>nr</sub></td>
|
|
<td class="org-right">ae<sub>diff</sub></td>
|
|
<td class="org-right">Ndet</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.008492</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"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.428008</td>
|
|
<td class="org-right">0.000013</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">Cl</td>
|
|
<td class="org-right">-14.946282</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000008</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">-24.163567</td>
|
|
<td class="org-right">0.000015</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000022</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">-0.499043</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-0.196093</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-9.790978</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000024</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">-0.181799</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-15.882573</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"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.469736</td>
|
|
<td class="org-right">0.000011</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">S</td>
|
|
<td class="org-right">-10.116024</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000005</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">-3.763624</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>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.581896</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.074361</td>
|
|
<td class="org-right">0.000096</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-3.161966</td>
|
|
<td class="org-right">0.060369</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.480026</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.625924</td>
|
|
<td class="org-right">0.000029</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-10.338930</td>
|
|
<td class="org-right">0.018082</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.728870</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.876682</td>
|
|
<td class="org-right">0.000027</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-14.004549</td>
|
|
<td class="org-right">0.016869</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.962048</td>
|
|
<td class="org-right">0.000071</td>
|
|
<td class="org-right">1.111774</td>
|
|
<td class="org-right">0.000075</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-15.766666</td>
|
|
<td class="org-right">0.047243</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.056891</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.129840</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-2.547402</td>
|
|
<td class="org-right">0.011185</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.707051</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.280957</td>
|
|
<td class="org-right">0.000013</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-4.984375</td>
|
|
<td class="org-right">0.008216</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.722856</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.296762</td>
|
|
<td class="org-right">0.000013</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-4.604681</td>
|
|
<td class="org-right">0.008211</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.405038</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.479901</td>
|
|
<td class="org-right">0.000013</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-6.839150</td>
|
|
<td class="org-right">0.008352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.482202</td>
|
|
<td class="org-right">0.000192</td>
|
|
<td class="org-right">0.610783</td>
|
|
<td class="org-right">0.000192</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-12.686100</td>
|
|
<td class="org-right">0.120698</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.081441</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.657261</td>
|
|
<td class="org-right">0.000013</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-8.182009</td>
|
|
<td class="org-right">0.008369</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.492696</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.273709</td>
|
|
<td class="org-right">0.000025</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-9.469446</td>
|
|
<td class="org-right">0.015446</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.711419</td>
|
|
<td class="org-right">0.000010</td>
|
|
<td class="org-right">0.400838</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-8.070933</td>
|
|
<td class="org-right">0.010478</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.789127</td>
|
|
<td class="org-right">0.000280</td>
|
|
<td class="org-right">0.595973</td>
|
|
<td class="org-right">0.000280</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-15.955684</td>
|
|
<td class="org-right">0.175794</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.804633</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.260602</td>
|
|
<td class="org-right">0.000029</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-8.407530</td>
|
|
<td class="org-right">0.018250</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.976481</td>
|
|
<td class="org-right">0.000134</td>
|
|
<td class="org-right">0.083918</td>
|
|
<td class="org-right">0.000134</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-6.326863</td>
|
|
<td class="org-right">0.084129</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.198263</td>
|
|
<td class="org-right">0.000065</td>
|
|
<td class="org-right">0.088414</td>
|
|
<td class="org-right">0.000067</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-7.333314</td>
|
|
<td class="org-right">0.042078</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.920322</td>
|
|
<td class="org-right">0.000119</td>
|
|
<td class="org-right">0.091467</td>
|
|
<td class="org-right">0.000119</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-8.303758</td>
|
|
<td class="org-right">0.074797</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.381050</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.053916</td>
|
|
<td class="org-right">0.000033</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-5.198481</td>
|
|
<td class="org-right">0.020403</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.886870</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.578203</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-11.607272</td>
|
|
<td class="org-right">0.011035</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.232161</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.351502</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-12.799685</td>
|
|
<td class="org-right">0.002568</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.162975</td>
|
|
<td class="org-right">0.000103</td>
|
|
<td class="org-right">0.399743</td>
|
|
<td class="org-right">0.000103</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-18.610108</td>
|
|
<td class="org-right">0.064945</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.396719</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.282610</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-5.892275</td>
|
|
<td class="org-right">0.002478</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.097503</td>
|
|
<td class="org-right">0.000398</td>
|
|
<td class="org-right">0.790750</td>
|
|
<td class="org-right">0.000399</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-17.539036</td>
|
|
<td class="org-right">0.250143</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.272893</td>
|
|
<td class="org-right">0.000166</td>
|
|
<td class="org-right">0.732690</td>
|
|
<td class="org-right">0.000167</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-15.254781</td>
|
|
<td class="org-right">0.104485</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.197340</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.479311</td>
|
|
<td class="org-right">0.000021</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-11.037336</td>
|
|
<td class="org-right">0.013463</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.237063</td>
|
|
<td class="org-right">0.000102</td>
|
|
<td class="org-right">0.427439</td>
|
|
<td class="org-right">0.000103</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-10.831638</td>
|
|
<td class="org-right">0.064768</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.610478</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.165154</td>
|
|
<td class="org-right">0.000008</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.668681</td>
|
|
<td class="org-right">0.004717</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.874009</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.211399</td>
|
|
<td class="org-right">0.000015</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-9.225112</td>
|
|
<td class="org-right">0.009632</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.572985</td>
|
|
<td class="org-right">0.000036</td>
|
|
<td class="org-right">0.245087</td>
|
|
<td class="org-right">0.000037</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-12.307511</td>
|
|
<td class="org-right">0.023157</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431306</td>
|
|
<td class="org-right">0.000048</td>
|
|
<td class="org-right">0.039119</td>
|
|
<td class="org-right">0.000048</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">0.137726</td>
|
|
<td class="org-right">0.029851</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.572038</td>
|
|
<td class="org-right">0.000009</td>
|
|
<td class="org-right">0.212377</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-6.038485</td>
|
|
<td class="org-right">0.011269</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.786051</td>
|
|
<td class="org-right">0.000034</td>
|
|
<td class="org-right">0.090914</td>
|
|
<td class="org-right">0.000034</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.951129</td>
|
|
<td class="org-right">0.021442</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.925579</td>
|
|
<td class="org-right">0.000008</td>
|
|
<td class="org-right">0.343623</td>
|
|
<td class="org-right">0.000035</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-13.163277</td>
|
|
<td class="org-right">0.021925</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.414483</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.124462</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-5.671668</td>
|
|
<td class="org-right">0.011214</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.064666</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.275602</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-9.286012</td>
|
|
<td class="org-right">0.010906</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.741160</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.453054</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-14.085378</td>
|
|
<td class="org-right">0.010649</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.900393</td>
|
|
<td class="org-right">0.000020</td>
|
|
<td class="org-right">0.226841</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-11.080954</td>
|
|
<td class="org-right">0.016437</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390168</td>
|
|
<td class="org-right">0.000066</td>
|
|
<td class="org-right">0.026569</td>
|
|
<td class="org-right">0.000066</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.144798</td>
|
|
<td class="org-right">0.041560</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.276352</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.148271</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-5.728608</td>
|
|
<td class="org-right">0.004347</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.944180</td>
|
|
<td class="org-right">0.000053</td>
|
|
<td class="org-right">0.179034</td>
|
|
<td class="org-right">0.000053</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-8.387280</td>
|
|
<td class="org-right">0.033467</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.541732</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.160116</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-6.327848</td>
|
|
<td class="org-right">0.003100</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.105438</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.165967</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-12.571102</td>
|
|
<td class="org-right">0.016616</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.704737</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.236915</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-4.445601</td>
|
|
<td class="org-right">0.007088</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.340666</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.373802</td>
|
|
<td class="org-right">0.000012</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-9.536878</td>
|
|
<td class="org-right">0.007448</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.381825</td>
|
|
<td class="org-right">0.000029</td>
|
|
<td class="org-right">0.149778</td>
|
|
<td class="org-right">0.000030</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-8.924422</td>
|
|
<td class="org-right">0.018780</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.184583</td>
|
|
<td class="org-right">0.000246</td>
|
|
<td class="org-right">0.185987</td>
|
|
<td class="org-right">0.000246</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-9.232806</td>
|
|
<td class="org-right">0.154426</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.262457</td>
|
|
<td class="org-right">0.000074</td>
|
|
<td class="org-right">0.381287</td>
|
|
<td class="org-right">0.000074</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-20.778582</td>
|
|
<td class="org-right">0.046732</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.643107</td>
|
|
<td class="org-right">0.004558</td>
|
|
<td class="org-right">0.115858</td>
|
|
<td class="org-right">0.004558</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.226625</td>
|
|
<td class="org-right">2.860189</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.360066</td>
|
|
<td class="org-right">0.000104</td>
|
|
<td class="org-right">0.838559</td>
|
|
<td class="org-right">0.000104</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-6.551537</td>
|
|
<td class="org-right">0.065468</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.002130</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.240420</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-1.619239</td>
|
|
<td class="org-right">0.003653</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.970075</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.208365</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-1.026192</td>
|
|
<td class="org-right">0.002970</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.618663</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.357910</td>
|
|
<td class="org-right">0.000008</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-3.193957</td>
|
|
<td class="org-right">0.004849</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.270622</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.510826</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-2.619390</td>
|
|
<td class="org-right">0.003405</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.937310</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.291113</td>
|
|
<td class="org-right">0.000006</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-9.781036</td>
|
|
<td class="org-right">0.004031</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">8.43</td>
|
|
<td class="org-right">0.39</td>
|
|
<td class="org-right">-8.43</td>
|
|
<td class="org-right">4.87</td>
|
|
<td class="org-right">0.07</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7189073" class="outline-3">
|
|
<h3 id="org7189073"><span class="section-number-3">2.7</span> VQZ-BFD</h3>
|
|
<div class="outline-text-3" id="text-2-7">
|
|
</div>
|
|
<div id="outline-container-orgd0ee5c6" class="outline-4">
|
|
<h4 id="orgd0ee5c6"><span class="section-number-4">2.7.1</span> CCSD(T)</h4>
|
|
<div class="outline-text-4" id="text-2-7-1">
|
|
<table id="org8f21cc0" 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">-1.009630</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">-5.431625</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">-14.966606</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">-24.185858</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">-0.499916</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">-0.196307</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">-9.798032</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">-0.181980</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">-15.897220</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">-6.475063</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">-10.127554</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">-3.766083</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">-1.588693</td>
|
|
<td class="org-right">0.079148</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">-0.158381</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.497962</td>
|
|
<td class="org-right">0.634880</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-4.718627</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.748624</td>
|
|
<td class="org-right">0.885711</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-8.338980</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.983956</td>
|
|
<td class="org-right">1.121211</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-9.844858</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.063322</td>
|
|
<td class="org-right">0.131782</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.329284</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.715727</td>
|
|
<td class="org-right">0.284271</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.905053</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.730719</td>
|
|
<td class="org-right">0.299262</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-3.035889</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.415146</td>
|
|
<td class="org-right">0.483774</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-4.409049</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.517441</td>
|
|
<td class="org-right">0.619462</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-7.240005</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.093188</td>
|
|
<td class="org-right">0.661900</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-5.271213</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.508665</td>
|
|
<td class="org-right">0.279009</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-6.143988</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.737434</td>
|
|
<td class="org-right">0.408590</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-3.206882</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.835937</td>
|
|
<td class="org-right">0.609872</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-7.233662</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.827248</td>
|
|
<td class="org-right">0.268069</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-3.721846</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.024045</td>
|
|
<td class="org-right">0.090834</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-1.986971</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.248024</td>
|
|
<td class="org-right">0.095561</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-2.848329</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.962404</td>
|
|
<td class="org-right">0.098578</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-3.841333</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.429318</td>
|
|
<td class="org-right">0.057603</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-2.884515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.915905</td>
|
|
<td class="org-right">0.587228</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-5.943614</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.255568</td>
|
|
<td class="org-right">0.358516</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-8.398330</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.205024</td>
|
|
<td class="org-right">0.410751</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-11.702127</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.415620</td>
|
|
<td class="org-right">0.288234</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-2.363501</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.130100</td>
|
|
<td class="org-right">0.801592</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-10.735687</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.302410</td>
|
|
<td class="org-right">0.743567</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-8.429457</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.218749</td>
|
|
<td class="org-right">0.489177</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-4.846491</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.263922</td>
|
|
<td class="org-right">0.435162</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-5.985318</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.635201</td>
|
|
<td class="org-right">0.168679</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.456303</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.901984</td>
|
|
<td class="org-right">0.216210</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-6.205772</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.618416</td>
|
|
<td class="org-right">0.254674</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-6.291255</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431450</td>
|
|
<td class="org-right">0.038836</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.040420</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.599303</td>
|
|
<td class="org-right">0.217138</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-3.050674</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.787778</td>
|
|
<td class="org-right">0.091555</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.549226</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.950557</td>
|
|
<td class="org-right">0.354494</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-6.341628</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.265923</td>
|
|
<td class="org-right">0.670196</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-18.451185</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.425746</td>
|
|
<td class="org-right">0.127799</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-3.577669</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.079649</td>
|
|
<td class="org-right">0.281785</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-5.405904</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.759160</td>
|
|
<td class="org-right">0.461381</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-8.859937</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.930152</td>
|
|
<td class="org-right">0.234900</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-6.024226</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390679</td>
|
|
<td class="org-right">0.026719</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.050912</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.302335</td>
|
|
<td class="org-right">0.153750</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-2.290587</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.979613</td>
|
|
<td class="org-right">0.185173</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-4.535157</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.561506</td>
|
|
<td class="org-right">0.164370</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.658685</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.127173</td>
|
|
<td class="org-right">0.177047</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-5.618317</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.716932</td>
|
|
<td class="org-right">0.242037</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-1.231855</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.355575</td>
|
|
<td class="org-right">0.380764</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-5.167860</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.413971</td>
|
|
<td class="org-right">0.158863</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-3.223716</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.220100</td>
|
|
<td class="org-right">0.195325</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-3.372844</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.326303</td>
|
|
<td class="org-right">0.404308</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-6.332828</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.650055</td>
|
|
<td class="org-right">0.117888</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-1.952632</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.382209</td>
|
|
<td class="org-right">0.850547</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">0.970490</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.010012</td>
|
|
<td class="org-right">0.244097</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">0.688283</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.977435</td>
|
|
<td class="org-right">0.211520</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">0.953656</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.628432</td>
|
|
<td class="org-right">0.362600</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-0.250802</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.282376</td>
|
|
<td class="org-right">0.516629</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">1.022373</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.964702</td>
|
|
<td class="org-right">0.301399</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-3.326636</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">4.52</td>
|
|
<td class="org-right">-4.38</td>
|
|
<td class="org-right">3.60</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org4046e28" class="outline-4">
|
|
<h4 id="org4046e28"><span class="section-number-4">2.7.2</span> DFT</h4>
|
|
<div class="outline-text-4" id="text-2-7-2">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org2eaad14"></a>PBE<br />
|
|
<div class="outline-text-5" id="text-2-7-2-1">
|
|
<table id="orged45778" 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">-0.996113</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">-5.419470</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">-14.944710</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">-24.193963</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">-0.499094</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">-0.200892</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">-9.787765</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">-0.187644</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">-15.900388</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">-6.463886</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">-10.113756</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">-3.765284</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">-1.585461</td>
|
|
<td class="org-right">0.090254</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">6.810859</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.488592</td>
|
|
<td class="org-right">0.651463</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">5.686932</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.736782</td>
|
|
<td class="org-right">0.901463</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">1.545791</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.966450</td>
|
|
<td class="org-right">1.132943</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-2.483005</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.052660</td>
|
|
<td class="org-right">0.134095</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.122198</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.698745</td>
|
|
<td class="org-right">0.281086</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-4.903179</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.729359</td>
|
|
<td class="org-right">0.311700</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">4.768983</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.409139</td>
|
|
<td class="org-right">0.492385</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">0.994623</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.491130</td>
|
|
<td class="org-right">0.629667</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-0.836418</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.080418</td>
|
|
<td class="org-right">0.664570</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-3.595759</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.511957</td>
|
|
<td class="org-right">0.304722</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">9.991015</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.735759</td>
|
|
<td class="org-right">0.415900</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">1.380417</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.861779</td>
|
|
<td class="org-right">0.641531</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">12.632694</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.811579</td>
|
|
<td class="org-right">0.278352</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">2.731125</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.992204</td>
|
|
<td class="org-right">0.102785</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">5.512432</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.248033</td>
|
|
<td class="org-right">0.109360</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">5.811056</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.967368</td>
|
|
<td class="org-right">0.122270</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">11.025649</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.459866</td>
|
|
<td class="org-right">0.071941</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">6.112297</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.920021</td>
|
|
<td class="org-right">0.601974</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">3.309249</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.255624</td>
|
|
<td class="org-right">0.357046</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-9.320794</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.220408</td>
|
|
<td class="org-right">0.421442</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-4.993414</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.398268</td>
|
|
<td class="org-right">0.286323</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.562416</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.127495</td>
|
|
<td class="org-right">0.811259</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-4.669484</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.282355</td>
|
|
<td class="org-right">0.752751</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-2.666170</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.213545</td>
|
|
<td class="org-right">0.507216</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">6.473084</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.275067</td>
|
|
<td class="org-right">0.456114</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">7.162174</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.610589</td>
|
|
<td class="org-right">0.166785</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-2.645028</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.907159</td>
|
|
<td class="org-right">0.214102</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-7.528823</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.610199</td>
|
|
<td class="org-right">0.266007</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">0.820118</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428778</td>
|
|
<td class="org-right">0.026993</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.471700</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.608982</td>
|
|
<td class="org-right">0.214127</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-4.940238</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.783966</td>
|
|
<td class="org-right">0.083979</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-5.303148</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.947513</td>
|
|
<td class="org-right">0.371984</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">4.633387</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.264991</td>
|
|
<td class="org-right">0.693084</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-4.088952</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.425731</td>
|
|
<td class="org-right">0.138871</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">3.370565</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.079235</td>
|
|
<td class="org-right">0.293282</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">1.808213</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.753182</td>
|
|
<td class="org-right">0.468134</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-4.622301</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.946807</td>
|
|
<td class="org-right">0.258654</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">8.881465</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.394252</td>
|
|
<td class="org-right">0.018964</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-4.917279</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.279954</td>
|
|
<td class="org-right">0.147600</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-6.149729</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.012615</td>
|
|
<td class="org-right">0.211838</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">12.197753</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.566564</td>
|
|
<td class="org-right">0.167082</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-1.956880</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.119844</td>
|
|
<td class="org-right">0.192073</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">3.810736</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.709285</td>
|
|
<td class="org-right">0.247210</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">2.014502</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.342126</td>
|
|
<td class="org-right">0.380957</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-5.046939</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.407875</td>
|
|
<td class="org-right">0.180363</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">10.267925</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.230786</td>
|
|
<td class="org-right">0.216642</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">10.003855</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.348182</td>
|
|
<td class="org-right">0.433649</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">12.079208</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.658985</td>
|
|
<td class="org-right">0.128417</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">4.654209</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.352960</td>
|
|
<td class="org-right">0.827826</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-13.286890</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.999649</td>
|
|
<td class="org-right">0.236176</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-4.281950</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.975344</td>
|
|
<td class="org-right">0.211872</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">1.174493</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.618258</td>
|
|
<td class="org-right">0.355690</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-4.586834</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.262304</td>
|
|
<td class="org-right">0.500642</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-9.009586</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.969823</td>
|
|
<td class="org-right">0.304150</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-1.599921</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5.31</td>
|
|
<td class="org-right">0.79</td>
|
|
<td class="org-right">6.27</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgf3c901f"></a>BLYP<br />
|
|
<div class="outline-text-5" id="text-2-7-2-2">
|
|
<table id="org8232d1e" 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">-0.991021</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">-5.412598</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">-14.919841</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">-24.196641</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">-0.496668</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">-0.196523</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">-9.774215</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">-0.183513</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">-15.896302</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">-6.436362</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">-10.088113</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">-3.746117</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">-1.581105</td>
|
|
<td class="org-right">0.093416</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">8.794900</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.444933</td>
|
|
<td class="org-right">0.626402</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-10.039185</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.685815</td>
|
|
<td class="org-right">0.873948</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-15.720380</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.907022</td>
|
|
<td class="org-right">1.101818</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-22.014161</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.043997</td>
|
|
<td class="org-right">0.134732</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.521937</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.687178</td>
|
|
<td class="org-right">0.281244</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-4.804164</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.706316</td>
|
|
<td class="org-right">0.300382</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-2.333016</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.385337</td>
|
|
<td class="org-right">0.482736</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-5.060413</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.429883</td>
|
|
<td class="org-right">0.607440</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-14.784249</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.052982</td>
|
|
<td class="org-right">0.653713</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-10.408709</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.475762</td>
|
|
<td class="org-right">0.288949</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">0.093706</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.708370</td>
|
|
<td class="org-right">0.399470</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-8.929264</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.811066</td>
|
|
<td class="org-right">0.605864</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-9.748869</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.763990</td>
|
|
<td class="org-right">0.263279</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-6.727259</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.928995</td>
|
|
<td class="org-right">0.089312</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-2.941646</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.215763</td>
|
|
<td class="org-right">0.099281</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-0.514109</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.926204</td>
|
|
<td class="org-right">0.110061</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">3.364026</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.459108</td>
|
|
<td class="org-right">0.065827</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">2.275710</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.884610</td>
|
|
<td class="org-right">0.582374</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-8.989620</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.241272</td>
|
|
<td class="org-right">0.351634</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-12.717165</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.194243</td>
|
|
<td class="org-right">0.408302</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-13.238958</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.365291</td>
|
|
<td class="org-right">0.283842</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-5.119299</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.084315</td>
|
|
<td class="org-right">0.788744</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-18.797902</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.217455</td>
|
|
<td class="org-right">0.730072</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-16.897596</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.175282</td>
|
|
<td class="org-right">0.491801</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-3.199774</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.242930</td>
|
|
<td class="org-right">0.437362</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-4.604523</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.579836</td>
|
|
<td class="org-right">0.163327</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-4.814990</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.903739</td>
|
|
<td class="org-right">0.210430</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-9.832805</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.565360</td>
|
|
<td class="org-right">0.252548</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-7.625330</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.423060</td>
|
|
<td class="org-right">0.030014</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-5.575805</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.608480</td>
|
|
<td class="org-right">0.215317</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-4.193856</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.786232</td>
|
|
<td class="org-right">0.093041</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">0.383328</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.912735</td>
|
|
<td class="org-right">0.364304</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-0.185701</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.214434</td>
|
|
<td class="org-right">0.679331</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-12.718722</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.410820</td>
|
|
<td class="org-right">0.139936</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">4.038817</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.060764</td>
|
|
<td class="org-right">0.293212</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">1.764813</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.729136</td>
|
|
<td class="org-right">0.464916</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-6.641279</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.917673</td>
|
|
<td class="org-right">0.247156</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">1.666632</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.388370</td>
|
|
<td class="org-right">0.021343</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-3.424291</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.250389</td>
|
|
<td class="org-right">0.147034</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-6.504637</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.987788</td>
|
|
<td class="org-right">0.195183</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">1.746637</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.558490</td>
|
|
<td class="org-right">0.165520</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-2.936645</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.062675</td>
|
|
<td class="org-right">0.189951</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">2.479422</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.681612</td>
|
|
<td class="org-right">0.251914</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">4.966423</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.312789</td>
|
|
<td class="org-right">0.386423</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-1.616968</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.342707</td>
|
|
<td class="org-right">0.166480</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">1.556511</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.188802</td>
|
|
<td class="org-right">0.204387</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">2.313621</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.287717</td>
|
|
<td class="org-right">0.407000</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-4.643549</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.612194</td>
|
|
<td class="org-right">0.119959</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-0.652987</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.307383</td>
|
|
<td class="org-right">0.835140</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-8.697220</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.983426</td>
|
|
<td class="org-right">0.243973</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">0.610412</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.951731</td>
|
|
<td class="org-right">0.212278</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">1.429302</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.598245</td>
|
|
<td class="org-right">0.362124</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-0.549741</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.244183</td>
|
|
<td class="org-right">0.511393</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-2.263286</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.943358</td>
|
|
<td class="org-right">0.300938</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-3.615500</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5.86</td>
|
|
<td class="org-right">-4.47</td>
|
|
<td class="org-right">6.43</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org33b5b11"></a>PBE0<br />
|
|
<div class="outline-text-5" id="text-2-7-2-3">
|
|
<table id="org684c751" 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">-0.997452</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">-5.422029</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">-14.950878</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">-24.192415</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">-0.500774</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">-0.201291</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">-9.792066</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">-0.187727</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">-15.900799</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">-6.467975</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">-10.118676</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">-3.766609</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">-1.588594</td>
|
|
<td class="org-right">0.090369</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">6.883073</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.485145</td>
|
|
<td class="org-right">0.639540</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-1.794676</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.740661</td>
|
|
<td class="org-right">0.893509</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-3.445750</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.978721</td>
|
|
<td class="org-right">1.130021</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-4.316348</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.054538</td>
|
|
<td class="org-right">0.131735</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.358557</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.701849</td>
|
|
<td class="org-right">0.278273</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-6.668662</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.734346</td>
|
|
<td class="org-right">0.310770</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">4.185512</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.415620</td>
|
|
<td class="org-right">0.491270</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">0.295188</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.499556</td>
|
|
<td class="org-right">0.624328</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-4.186577</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.088442</td>
|
|
<td class="org-right">0.663318</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-4.381238</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.493699</td>
|
|
<td class="org-right">0.279605</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-5.769987</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.722253</td>
|
|
<td class="org-right">0.399425</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-8.957910</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.833733</td>
|
|
<td class="org-right">0.610105</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-7.087414</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.803592</td>
|
|
<td class="org-right">0.262888</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-6.972920</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.995791</td>
|
|
<td class="org-right">0.094036</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">0.022690</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.236734</td>
|
|
<td class="org-right">0.093441</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-4.178380</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.954652</td>
|
|
<td class="org-right">0.102975</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-1.082362</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.430335</td>
|
|
<td class="org-right">0.045504</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-10.476798</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.909527</td>
|
|
<td class="org-right">0.585152</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-7.246535</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.250915</td>
|
|
<td class="org-right">0.348568</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-14.640869</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.199395</td>
|
|
<td class="org-right">0.396249</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-20.802315</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.403814</td>
|
|
<td class="org-right">0.283591</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-5.276874</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.125892</td>
|
|
<td class="org-right">0.799969</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-11.754054</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.291108</td>
|
|
<td class="org-right">0.747309</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-6.081038</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.202675</td>
|
|
<td class="org-right">0.487807</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-5.706188</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.260629</td>
|
|
<td class="org-right">0.437027</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-4.814763</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.616600</td>
|
|
<td class="org-right">0.164948</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.797412</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.901005</td>
|
|
<td class="org-right">0.207816</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-11.473292</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.601767</td>
|
|
<td class="org-right">0.249317</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-9.653257</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.429768</td>
|
|
<td class="org-right">0.027186</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.350531</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.598395</td>
|
|
<td class="org-right">0.204688</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-10.863154</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.785007</td>
|
|
<td class="org-right">0.082943</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-5.953161</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.932145</td>
|
|
<td class="org-right">0.348013</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-10.408226</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.261313</td>
|
|
<td class="org-right">0.674087</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-16.009406</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.427051</td>
|
|
<td class="org-right">0.134212</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">0.446761</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.079782</td>
|
|
<td class="org-right">0.286169</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-2.654784</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.754277</td>
|
|
<td class="org-right">0.459890</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-9.795326</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.926359</td>
|
|
<td class="org-right">0.233495</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-6.906061</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.394385</td>
|
|
<td class="org-right">0.018931</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-4.937734</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.284925</td>
|
|
<td class="org-right">0.146320</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-6.952581</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.987936</td>
|
|
<td class="org-right">0.186337</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-3.804315</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.563529</td>
|
|
<td class="org-right">0.161956</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-5.173102</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.112544</td>
|
|
<td class="org-right">0.176594</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-5.902083</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.714100</td>
|
|
<td class="org-right">0.244578</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">0.362752</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.348230</td>
|
|
<td class="org-right">0.377934</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-6.943844</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.405906</td>
|
|
<td class="org-right">0.168555</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">2.858570</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.217245</td>
|
|
<td class="org-right">0.197770</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-1.838761</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.317092</td>
|
|
<td class="org-right">0.396818</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-11.033038</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.655617</td>
|
|
<td class="org-right">0.122398</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">0.877309</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.369931</td>
|
|
<td class="org-right">0.832069</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-10.624086</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.003141</td>
|
|
<td class="org-right">0.234985</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-5.029784</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.980327</td>
|
|
<td class="org-right">0.212170</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">1.361798</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.626105</td>
|
|
<td class="org-right">0.357174</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-3.655693</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.272909</td>
|
|
<td class="org-right">0.503205</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-7.401532</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.953249</td>
|
|
<td class="org-right">0.285840</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-13.089596</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6.28</td>
|
|
<td class="org-right">-5.65</td>
|
|
<td class="org-right">5.08</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgad31042"></a>B3LYP<br />
|
|
<div class="outline-text-5" id="text-2-7-2-4">
|
|
<table id="org032067f" 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">-1.001255</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">-5.432926</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">-14.960683</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">-24.226982</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">-0.501546</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">-0.200648</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">-9.801448</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">-0.187270</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">-15.923588</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">-6.464937</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">-10.122374</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">-3.766700</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">-1.596944</td>
|
|
<td class="org-right">0.094142</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">9.250975</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.496314</td>
|
|
<td class="org-right">0.627370</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-9.431554</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.753737</td>
|
|
<td class="org-right">0.881700</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-10.856141</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.992301</td>
|
|
<td class="org-right">1.117171</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-12.379953</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.069189</td>
|
|
<td class="org-right">0.134717</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.512485</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.719706</td>
|
|
<td class="org-right">0.283687</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-3.271109</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.739885</td>
|
|
<td class="org-right">0.303866</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-0.146864</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.425926</td>
|
|
<td class="org-right">0.488361</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-1.530256</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.512309</td>
|
|
<td class="org-right">0.614061</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-10.629428</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.101321</td>
|
|
<td class="org-right">0.662210</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-5.076642</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.508332</td>
|
|
<td class="org-right">0.273958</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-9.313486</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.750271</td>
|
|
<td class="org-right">0.393758</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-12.514055</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.874378</td>
|
|
<td class="org-right">0.594277</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-17.019776</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.811994</td>
|
|
<td class="org-right">0.256694</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-10.859752</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.007877</td>
|
|
<td class="org-right">0.086511</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-4.699652</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.279276</td>
|
|
<td class="org-right">0.091611</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-5.327128</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.983992</td>
|
|
<td class="org-right">0.099721</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-3.124255</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.503861</td>
|
|
<td class="org-right">0.049897</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-7.720035</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.939619</td>
|
|
<td class="org-right">0.580012</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-10.471684</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.278376</td>
|
|
<td class="org-right">0.351695</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-12.678768</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.249734</td>
|
|
<td class="org-right">0.399465</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-18.784350</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.412149</td>
|
|
<td class="org-right">0.286682</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.337173</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.157150</td>
|
|
<td class="org-right">0.794451</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-15.216770</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.300357</td>
|
|
<td class="org-right">0.738872</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-11.375799</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.220379</td>
|
|
<td class="org-right">0.484459</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-7.807004</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.288737</td>
|
|
<td class="org-right">0.430677</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-8.799560</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.627044</td>
|
|
<td class="org-right">0.164814</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-3.881629</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.938080</td>
|
|
<td class="org-right">0.209552</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-10.384114</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.632890</td>
|
|
<td class="org-right">0.247073</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-11.061366</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.432372</td>
|
|
<td class="org-right">0.031075</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-4.910377</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.639077</td>
|
|
<td class="org-right">0.211447</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-6.622126</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.795699</td>
|
|
<td class="org-right">0.093504</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">0.673966</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.954026</td>
|
|
<td class="org-right">0.351129</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-8.453201</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.286544</td>
|
|
<td class="org-right">0.677462</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-13.891975</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.440530</td>
|
|
<td class="org-right">0.137535</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">2.531993</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.096101</td>
|
|
<td class="org-right">0.291560</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">0.727848</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.771877</td>
|
|
<td class="org-right">0.465789</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-6.093546</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.958333</td>
|
|
<td class="org-right">0.233297</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-7.030061</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.396700</td>
|
|
<td class="org-right">0.022161</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-2.911108</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.296696</td>
|
|
<td class="org-right">0.148743</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-5.432173</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.028914</td>
|
|
<td class="org-right">0.181739</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-6.689986</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.589610</td>
|
|
<td class="org-right">0.164476</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.592173</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.111363</td>
|
|
<td class="org-right">0.181489</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-2.830788</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.721268</td>
|
|
<td class="org-right">0.253238</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">5.796902</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.359389</td>
|
|
<td class="org-right">0.389813</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">0.510226</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.406242</td>
|
|
<td class="org-right">0.161494</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-1.572441</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.240935</td>
|
|
<td class="org-right">0.194973</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-3.593513</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.359666</td>
|
|
<td class="org-right">0.390116</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-15.238359</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.651391</td>
|
|
<td class="org-right">0.117991</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-1.887894</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.393669</td>
|
|
<td class="org-right">0.850991</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">1.249087</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.016390</td>
|
|
<td class="org-right">0.246597</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">2.257138</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.985386</td>
|
|
<td class="org-right">0.215594</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">3.510128</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.639377</td>
|
|
<td class="org-right">0.368038</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">3.161610</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.292994</td>
|
|
<td class="org-right">0.520108</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">3.205273</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.982273</td>
|
|
<td class="org-right">0.291986</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-9.233249</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6.75</td>
|
|
<td class="org-right">-5.53</td>
|
|
<td class="org-right">6.09</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org342aeed" class="outline-4">
|
|
<h4 id="org342aeed"><span class="section-number-4">2.7.3</span> \(\mu=0\)</h4>
|
|
<div class="outline-text-4" id="text-2-7-3">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org60504aa"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-7-3-1">
|
|
<table id="orge9e6222" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-0.996113</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.415582</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">7</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.941294</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.190210</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.498770</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.200729</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.783480</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.187500</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.894959</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.462693</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.109762</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.762672</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.583115</td>
|
|
<td class="org-right">0.088232</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">5.541972</td>
|
|
<td class="org-right">12</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.488328</td>
|
|
<td class="org-right">0.659624</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">10.808245</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.736638</td>
|
|
<td class="org-right">0.910393</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">7.149120</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.966045</td>
|
|
<td class="org-right">1.142260</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">3.363185</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.048946</td>
|
|
<td class="org-right">0.134595</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.435808</td>
|
|
<td class="org-right">18</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.698453</td>
|
|
<td class="org-right">0.285331</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.239894</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.721641</td>
|
|
<td class="org-right">0.308519</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">2.772746</td>
|
|
<td class="org-right">17</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.405463</td>
|
|
<td class="org-right">0.493570</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">1.738166</td>
|
|
<td class="org-right">17</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.490905</td>
|
|
<td class="org-right">0.637718</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">4.215912</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.080312</td>
|
|
<td class="org-right">0.669649</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-0.408667</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.507119</td>
|
|
<td class="org-right">0.308057</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">12.084231</td>
|
|
<td class="org-right">119</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.735532</td>
|
|
<td class="org-right">0.424992</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">7.085892</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.861631</td>
|
|
<td class="org-right">0.656132</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">21.794739</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.811131</td>
|
|
<td class="org-right">0.285787</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">7.396201</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.991930</td>
|
|
<td class="org-right">0.109342</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">9.627435</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.247872</td>
|
|
<td class="org-right">0.116368</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">10.208333</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.963320</td>
|
|
<td class="org-right">0.127067</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">14.035822</td>
|
|
<td class="org-right">154</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.459420</td>
|
|
<td class="org-right">0.079000</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">10.541862</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.919626</td>
|
|
<td class="org-right">0.611545</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">9.315159</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.255335</td>
|
|
<td class="org-right">0.362836</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-5.687902</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.220095</td>
|
|
<td class="org-right">0.432637</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">2.031210</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.398296</td>
|
|
<td class="org-right">0.290993</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-0.631958</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.128034</td>
|
|
<td class="org-right">0.822412</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">2.329429</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.281264</td>
|
|
<td class="org-right">0.760838</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">2.408673</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.213189</td>
|
|
<td class="org-right">0.515356</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">11.581428</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.271978</td>
|
|
<td class="org-right">0.462668</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">11.275066</td>
|
|
<td class="org-right">107</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.610265</td>
|
|
<td class="org-right">0.170201</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-0.501417</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.906845</td>
|
|
<td class="org-right">0.217864</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-5.168297</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.609821</td>
|
|
<td class="org-right">0.274799</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">6.336979</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.428651</td>
|
|
<td class="org-right">0.027192</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-7.346835</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.608638</td>
|
|
<td class="org-right">0.217698</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-2.699415</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.783831</td>
|
|
<td class="org-right">0.084331</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-5.081944</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.947110</td>
|
|
<td class="org-right">0.380149</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">9.757363</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.265074</td>
|
|
<td class="org-right">0.703032</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">2.153374</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.420125</td>
|
|
<td class="org-right">0.137874</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">2.744896</td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.075337</td>
|
|
<td class="org-right">0.294316</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">2.457367</td>
|
|
<td class="org-right">17</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.753018</td>
|
|
<td class="org-right">0.473227</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-1.426539</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.943564</td>
|
|
<td class="org-right">0.265125</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">12.942112</td>
|
|
<td class="org-right">39</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.393863</td>
|
|
<td class="org-right">0.018862</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-4.980927</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.279741</td>
|
|
<td class="org-right">0.150947</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-4.049106</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.007136</td>
|
|
<td class="org-right">0.217219</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">15.574170</td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.562626</td>
|
|
<td class="org-right">0.168897</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-0.817527</td>
|
|
<td class="org-right">7</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.119641</td>
|
|
<td class="org-right">0.194256</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">5.180530</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.705612</td>
|
|
<td class="org-right">0.245379</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">0.865167</td>
|
|
<td class="org-right">75</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.341991</td>
|
|
<td class="org-right">0.382987</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-3.773112</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.404837</td>
|
|
<td class="org-right">0.185312</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">13.373657</td>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.226737</td>
|
|
<td class="org-right">0.222016</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">13.375968</td>
|
|
<td class="org-right">137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.347928</td>
|
|
<td class="org-right">0.448248</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">21.240017</td>
|
|
<td class="org-right">190</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.653149</td>
|
|
<td class="org-right">0.127804</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">4.269585</td>
|
|
<td class="org-right">71</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.351844</td>
|
|
<td class="org-right">0.833877</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-9.490093</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.999333</td>
|
|
<td class="org-right">0.239120</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-2.435017</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.969709</td>
|
|
<td class="org-right">0.209496</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-0.316282</td>
|
|
<td class="org-right">69</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.614626</td>
|
|
<td class="org-right">0.355642</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-4.617318</td>
|
|
<td class="org-right">122</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.262873</td>
|
|
<td class="org-right">0.505119</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-6.200410</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.969703</td>
|
|
<td class="org-right">0.312072</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">3.370795</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6.35</td>
|
|
<td class="org-right">3.88</td>
|
|
<td class="org-right">7.20</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="orgea1cc8d"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-7-3-2">
|
|
<table id="org17724a6" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-0.998257</td>
|
|
<td class="org-right">0.000053</td>
|
|
<td class="org-right">0.000000</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">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.416982</td>
|
|
<td class="org-right">0.000100</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000142</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">7</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.941523</td>
|
|
<td class="org-right">0.000161</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000228</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">15</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.189470</td>
|
|
<td class="org-right">0.000252</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000356</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</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">0.000004</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196353</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.000000</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.789185</td>
|
|
<td class="org-right">0.000093</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000132</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182093</td>
|
|
<td class="org-right">0.000011</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.893033</td>
|
|
<td class="org-right">0.000140</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000197</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.462550</td>
|
|
<td class="org-right">0.000105</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000148</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.108931</td>
|
|
<td class="org-right">0.000147</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000208</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.758660</td>
|
|
<td class="org-right">0.000096</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000135</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.588246</td>
|
|
<td class="org-right">0.000084</td>
|
|
<td class="org-right">0.089987</td>
|
|
<td class="org-right">0.000099</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">6.643330</td>
|
|
<td class="org-right">0.062381</td>
|
|
<td class="org-right">12</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.491964</td>
|
|
<td class="org-right">0.000440</td>
|
|
<td class="org-right">0.657994</td>
|
|
<td class="org-right">0.000483</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">9.785361</td>
|
|
<td class="org-right">0.303235</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.744427</td>
|
|
<td class="org-right">0.000251</td>
|
|
<td class="org-right">0.910452</td>
|
|
<td class="org-right">0.000322</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">7.186096</td>
|
|
<td class="org-right">0.202087</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.986022</td>
|
|
<td class="org-right">0.000351</td>
|
|
<td class="org-right">1.152040</td>
|
|
<td class="org-right">0.000405</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">9.500747</td>
|
|
<td class="org-right">0.253828</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.050004</td>
|
|
<td class="org-right">0.000152</td>
|
|
<td class="org-right">0.133019</td>
|
|
<td class="org-right">0.000182</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-0.552744</td>
|
|
<td class="org-right">0.114077</td>
|
|
<td class="org-right">18</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.705378</td>
|
|
<td class="org-right">0.000195</td>
|
|
<td class="org-right">0.288390</td>
|
|
<td class="org-right">0.000219</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-0.319736</td>
|
|
<td class="org-right">0.137646</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.726726</td>
|
|
<td class="org-right">0.000187</td>
|
|
<td class="org-right">0.309738</td>
|
|
<td class="org-right">0.000212</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">3.538175</td>
|
|
<td class="org-right">0.133286</td>
|
|
<td class="org-right">17</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.414007</td>
|
|
<td class="org-right">0.000222</td>
|
|
<td class="org-right">0.497017</td>
|
|
<td class="org-right">0.000244</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">3.901101</td>
|
|
<td class="org-right">0.152954</td>
|
|
<td class="org-right">17</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.495070</td>
|
|
<td class="org-right">0.000373</td>
|
|
<td class="org-right">0.636557</td>
|
|
<td class="org-right">0.000419</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">3.486858</td>
|
|
<td class="org-right">0.262726</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.094375</td>
|
|
<td class="org-right">0.000303</td>
|
|
<td class="org-right">0.677381</td>
|
|
<td class="org-right">0.000319</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">4.443631</td>
|
|
<td class="org-right">0.200209</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.490216</td>
|
|
<td class="org-right">0.000461</td>
|
|
<td class="org-right">0.284049</td>
|
|
<td class="org-right">0.000481</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-2.981091</td>
|
|
<td class="org-right">0.302079</td>
|
|
<td class="org-right">119</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.725909</td>
|
|
<td class="org-right">0.000482</td>
|
|
<td class="org-right">0.415893</td>
|
|
<td class="org-right">0.000512</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">1.376401</td>
|
|
<td class="org-right">0.321142</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.831330</td>
|
|
<td class="org-right">0.000385</td>
|
|
<td class="org-right">0.628281</td>
|
|
<td class="org-right">0.000486</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">4.317775</td>
|
|
<td class="org-right">0.305191</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.797010</td>
|
|
<td class="org-right">0.000397</td>
|
|
<td class="org-right">0.271097</td>
|
|
<td class="org-right">0.000435</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-1.821748</td>
|
|
<td class="org-right">0.272866</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.976935</td>
|
|
<td class="org-right">0.000242</td>
|
|
<td class="org-right">0.093889</td>
|
|
<td class="org-right">0.000403</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-0.069604</td>
|
|
<td class="org-right">0.253162</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.228659</td>
|
|
<td class="org-right">0.000390</td>
|
|
<td class="org-right">0.097667</td>
|
|
<td class="org-right">0.000492</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-1.527010</td>
|
|
<td class="org-right">0.308621</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.934421</td>
|
|
<td class="org-right">0.000293</td>
|
|
<td class="org-right">0.099865</td>
|
|
<td class="org-right">0.000362</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-3.034285</td>
|
|
<td class="org-right">0.227314</td>
|
|
<td class="org-right">154</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.429157</td>
|
|
<td class="org-right">0.000362</td>
|
|
<td class="org-right">0.050217</td>
|
|
<td class="org-right">0.000621</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-7.519357</td>
|
|
<td class="org-right">0.389442</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.910746</td>
|
|
<td class="org-right">0.000299</td>
|
|
<td class="org-right">0.600725</td>
|
|
<td class="org-right">0.000345</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">2.525867</td>
|
|
<td class="org-right">0.216443</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.258069</td>
|
|
<td class="org-right">0.000281</td>
|
|
<td class="org-right">0.365030</td>
|
|
<td class="org-right">0.000313</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-4.310869</td>
|
|
<td class="org-right">0.196661</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.200067</td>
|
|
<td class="org-right">0.000342</td>
|
|
<td class="org-right">0.413994</td>
|
|
<td class="org-right">0.000441</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-9.667135</td>
|
|
<td class="org-right">0.276916</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.399427</td>
|
|
<td class="org-right">0.000293</td>
|
|
<td class="org-right">0.290491</td>
|
|
<td class="org-right">0.000328</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-0.946842</td>
|
|
<td class="org-right">0.205642</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.131705</td>
|
|
<td class="org-right">0.000519</td>
|
|
<td class="org-right">0.821679</td>
|
|
<td class="org-right">0.000547</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">1.869087</td>
|
|
<td class="org-right">0.343160</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.286397</td>
|
|
<td class="org-right">0.000402</td>
|
|
<td class="org-right">0.760473</td>
|
|
<td class="org-right">0.000440</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">2.179309</td>
|
|
<td class="org-right">0.276279</td>
|
|
<td class="org-right">383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.208257</td>
|
|
<td class="org-right">0.000508</td>
|
|
<td class="org-right">0.502087</td>
|
|
<td class="org-right">0.000526</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">3.254822</td>
|
|
<td class="org-right">0.329929</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.255600</td>
|
|
<td class="org-right">0.000234</td>
|
|
<td class="org-right">0.445582</td>
|
|
<td class="org-right">0.000290</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">0.553312</td>
|
|
<td class="org-right">0.182042</td>
|
|
<td class="org-right">107</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.612188</td>
|
|
<td class="org-right">0.000262</td>
|
|
<td class="org-right">0.170662</td>
|
|
<td class="org-right">0.000308</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-0.211815</td>
|
|
<td class="org-right">0.193041</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.909398</td>
|
|
<td class="org-right">0.000327</td>
|
|
<td class="org-right">0.219925</td>
|
|
<td class="org-right">0.000412</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-3.874563</td>
|
|
<td class="org-right">0.258821</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.593907</td>
|
|
<td class="org-right">0.000403</td>
|
|
<td class="org-right">0.259348</td>
|
|
<td class="org-right">0.000456</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-3.358706</td>
|
|
<td class="org-right">0.286314</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.427836</td>
|
|
<td class="org-right">0.000061</td>
|
|
<td class="org-right">0.035130</td>
|
|
<td class="org-right">0.000061</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-2.366012</td>
|
|
<td class="org-right">0.038336</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.609450</td>
|
|
<td class="org-right">0.000421</td>
|
|
<td class="org-right">0.223627</td>
|
|
<td class="org-right">0.000491</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">1.021071</td>
|
|
<td class="org-right">0.308070</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788011</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.091655</td>
|
|
<td class="org-right">0.000060</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.486213</td>
|
|
<td class="org-right">0.037934</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.935320</td>
|
|
<td class="org-right">0.000390</td>
|
|
<td class="org-right">0.356951</td>
|
|
<td class="org-right">0.000433</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-4.799910</td>
|
|
<td class="org-right">0.271597</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.263537</td>
|
|
<td class="org-right">0.000345</td>
|
|
<td class="org-right">0.685156</td>
|
|
<td class="org-right">0.000393</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-9.063858</td>
|
|
<td class="org-right">0.246605</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.419103</td>
|
|
<td class="org-right">0.000148</td>
|
|
<td class="org-right">0.129915</td>
|
|
<td class="org-right">0.000175</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-2.249665</td>
|
|
<td class="org-right">0.110000</td>
|
|
<td class="org-right">9</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.076262</td>
|
|
<td class="org-right">0.000210</td>
|
|
<td class="org-right">0.287071</td>
|
|
<td class="org-right">0.000230</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-2.088887</td>
|
|
<td class="org-right">0.144120</td>
|
|
<td class="org-right">17</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.759717</td>
|
|
<td class="org-right">0.000253</td>
|
|
<td class="org-right">0.470523</td>
|
|
<td class="org-right">0.000270</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-3.122881</td>
|
|
<td class="org-right">0.169593</td>
|
|
<td class="org-right">11</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.917224</td>
|
|
<td class="org-right">0.000550</td>
|
|
<td class="org-right">0.235006</td>
|
|
<td class="org-right">0.000575</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-5.957526</td>
|
|
<td class="org-right">0.361063</td>
|
|
<td class="org-right">39</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.391522</td>
|
|
<td class="org-right">0.000067</td>
|
|
<td class="org-right">0.027336</td>
|
|
<td class="org-right">0.000071</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">0.336293</td>
|
|
<td class="org-right">0.044569</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.282153</td>
|
|
<td class="org-right">0.000326</td>
|
|
<td class="org-right">0.158537</td>
|
|
<td class="org-right">0.000364</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">0.713729</td>
|
|
<td class="org-right">0.228455</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.970663</td>
|
|
<td class="org-right">0.000677</td>
|
|
<td class="org-right">0.184596</td>
|
|
<td class="org-right">0.000732</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-4.897096</td>
|
|
<td class="org-right">0.459369</td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.560230</td>
|
|
<td class="org-right">0.000229</td>
|
|
<td class="org-right">0.167193</td>
|
|
<td class="org-right">0.000268</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-1.886629</td>
|
|
<td class="org-right">0.168473</td>
|
|
<td class="org-right">7</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.101963</td>
|
|
<td class="org-right">0.000428</td>
|
|
<td class="org-right">0.176863</td>
|
|
<td class="org-right">0.000476</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-5.733488</td>
|
|
<td class="org-right">0.298765</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.705725</td>
|
|
<td class="org-right">0.000325</td>
|
|
<td class="org-right">0.243170</td>
|
|
<td class="org-right">0.000341</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-0.521042</td>
|
|
<td class="org-right">0.214293</td>
|
|
<td class="org-right">75</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.346554</td>
|
|
<td class="org-right">0.000460</td>
|
|
<td class="org-right">0.383995</td>
|
|
<td class="org-right">0.000472</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-3.140509</td>
|
|
<td class="org-right">0.296216</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.381617</td>
|
|
<td class="org-right">0.000577</td>
|
|
<td class="org-right">0.163756</td>
|
|
<td class="org-right">0.000648</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-0.153240</td>
|
|
<td class="org-right">0.406610</td>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.203097</td>
|
|
<td class="org-right">0.000227</td>
|
|
<td class="org-right">0.201133</td>
|
|
<td class="org-right">0.000304</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">0.271627</td>
|
|
<td class="org-right">0.190877</td>
|
|
<td class="org-right">137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.310663</td>
|
|
<td class="org-right">0.000660</td>
|
|
<td class="org-right">0.415665</td>
|
|
<td class="org-right">0.000732</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">0.794017</td>
|
|
<td class="org-right">0.459321</td>
|
|
<td class="org-right">190</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.634119</td>
|
|
<td class="org-right">0.000349</td>
|
|
<td class="org-right">0.116800</td>
|
|
<td class="org-right">0.000398</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-2.635619</td>
|
|
<td class="org-right">0.249912</td>
|
|
<td class="org-right">71</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.375782</td>
|
|
<td class="org-right">0.000540</td>
|
|
<td class="org-right">0.858445</td>
|
|
<td class="org-right">0.000573</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">5.927013</td>
|
|
<td class="org-right">0.359364</td>
|
|
<td class="org-right">191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.003925</td>
|
|
<td class="org-right">0.000286</td>
|
|
<td class="org-right">0.245260</td>
|
|
<td class="org-right">0.000302</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">1.418044</td>
|
|
<td class="org-right">0.189294</td>
|
|
<td class="org-right">47</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.972627</td>
|
|
<td class="org-right">0.000261</td>
|
|
<td class="org-right">0.213961</td>
|
|
<td class="org-right">0.000278</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">2.485693</td>
|
|
<td class="org-right">0.174270</td>
|
|
<td class="org-right">69</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.625108</td>
|
|
<td class="org-right">0.000419</td>
|
|
<td class="org-right">0.366440</td>
|
|
<td class="org-right">0.000430</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">2.158357</td>
|
|
<td class="org-right">0.269574</td>
|
|
<td class="org-right">122</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.279824</td>
|
|
<td class="org-right">0.000455</td>
|
|
<td class="org-right">0.521153</td>
|
|
<td class="org-right">0.000465</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">3.861238</td>
|
|
<td class="org-right">0.291920</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.956758</td>
|
|
<td class="org-right">0.000627</td>
|
|
<td class="org-right">0.305065</td>
|
|
<td class="org-right">0.000650</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-1.025872</td>
|
|
<td class="org-right">0.407693</td>
|
|
<td class="org-right">95</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">3.16</td>
|
|
<td class="org-right">0.26</td>
|
|
<td class="org-right">-0.12</td>
|
|
<td class="org-right">4.119</td>
|
|
<td class="org-right">0.025</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb2aa773" class="outline-4">
|
|
<h4 id="orgb2aa773"><span class="section-number-4">2.7.4</span> \(\mu=1/4\)</h4>
|
|
<div class="outline-text-4" id="text-2-7-4">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="orga6e509f"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-7-4-1">
|
|
<table id="org0be4d4c" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-0.995133</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.418574</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.940577</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">124</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.192413</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">8</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H</td>
|
|
<td class="org-right">-0.500154</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.199046</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.788884</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.184711</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.896924</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.462873</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.109115</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">144</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.760778</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">65</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.585287</td>
|
|
<td class="org-right">0.089999</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">6.651146</td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.490143</td>
|
|
<td class="org-right">0.652687</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">6.454958</td>
|
|
<td class="org-right">569</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.739967</td>
|
|
<td class="org-right">0.902201</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">2.008897</td>
|
|
<td class="org-right">2140</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.973563</td>
|
|
<td class="org-right">1.135490</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-0.885053</td>
|
|
<td class="org-right">5884</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.050076</td>
|
|
<td class="org-right">0.131348</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.601662</td>
|
|
<td class="org-right">59</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.699553</td>
|
|
<td class="org-right">0.280670</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-5.164125</td>
|
|
<td class="org-right">120</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.724838</td>
|
|
<td class="org-right">0.305955</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">1.164258</td>
|
|
<td class="org-right">79</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.408267</td>
|
|
<td class="org-right">0.489230</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-0.985183</td>
|
|
<td class="org-right">328</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.491578</td>
|
|
<td class="org-right">0.631964</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">0.605081</td>
|
|
<td class="org-right">10875</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.083269</td>
|
|
<td class="org-right">0.664078</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-3.904097</td>
|
|
<td class="org-right">515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.503126</td>
|
|
<td class="org-right">0.295668</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">4.309557</td>
|
|
<td class="org-right">721</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.740138</td>
|
|
<td class="org-right">0.424640</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">6.864805</td>
|
|
<td class="org-right">340</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.865186</td>
|
|
<td class="org-right">0.652764</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">19.680965</td>
|
|
<td class="org-right">1846</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.805438</td>
|
|
<td class="org-right">0.277750</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">2.352969</td>
|
|
<td class="org-right">1350</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.986173</td>
|
|
<td class="org-right">0.105019</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">6.914315</td>
|
|
<td class="org-right">1326</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.248441</td>
|
|
<td class="org-right">0.115450</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">9.632539</td>
|
|
<td class="org-right">829</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.960447</td>
|
|
<td class="org-right">0.122946</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">11.449436</td>
|
|
<td class="org-right">1504</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.462443</td>
|
|
<td class="org-right">0.077616</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">9.673703</td>
|
|
<td class="org-right">26</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.923565</td>
|
|
<td class="org-right">0.607758</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">6.939081</td>
|
|
<td class="org-right">1382</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.259107</td>
|
|
<td class="org-right">0.361874</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-6.291285</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.225897</td>
|
|
<td class="org-right">0.431740</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">1.468151</td>
|
|
<td class="org-right">2870</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.395256</td>
|
|
<td class="org-right">0.285833</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-3.869862</td>
|
|
<td class="org-right">345</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.135671</td>
|
|
<td class="org-right">0.819556</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">0.537234</td>
|
|
<td class="org-right">12607</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.282185</td>
|
|
<td class="org-right">0.753880</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-1.957882</td>
|
|
<td class="org-right">38269</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.215047</td>
|
|
<td class="org-right">0.507435</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">6.610525</td>
|
|
<td class="org-right">781</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.275088</td>
|
|
<td class="org-right">0.459436</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">9.246837</td>
|
|
<td class="org-right">1986</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.608648</td>
|
|
<td class="org-right">0.167917</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.934630</td>
|
|
<td class="org-right">290</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.910577</td>
|
|
<td class="org-right">0.218010</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-5.076654</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.610886</td>
|
|
<td class="org-right">0.273230</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">5.352862</td>
|
|
<td class="org-right">8312</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.427563</td>
|
|
<td class="org-right">0.029470</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-5.917275</td>
|
|
<td class="org-right">25</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.614436</td>
|
|
<td class="org-right">0.222976</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">0.612559</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.785150</td>
|
|
<td class="org-right">0.085949</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-4.066948</td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.950249</td>
|
|
<td class="org-right">0.372482</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">4.946099</td>
|
|
<td class="org-right">200</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.272004</td>
|
|
<td class="org-right">0.693620</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-3.752678</td>
|
|
<td class="org-right">13079</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.421403</td>
|
|
<td class="org-right">0.132365</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-0.712094</td>
|
|
<td class="org-right">16</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.077264</td>
|
|
<td class="org-right">0.288072</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-1.460914</td>
|
|
<td class="org-right">156</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.756540</td>
|
|
<td class="org-right">0.467194</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-5.212386</td>
|
|
<td class="org-right">398</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.946883</td>
|
|
<td class="org-right">0.261075</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">10.400909</td>
|
|
<td class="org-right">241</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390791</td>
|
|
<td class="org-right">0.021369</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-3.408245</td>
|
|
<td class="org-right">55</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.280424</td>
|
|
<td class="org-right">0.155136</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-1.420803</td>
|
|
<td class="org-right">2934</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-32.009793</td>
|
|
<td class="org-right">0.215944</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">14.774394</td>
|
|
<td class="org-right">137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.564845</td>
|
|
<td class="org-right">0.167766</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-1.527230</td>
|
|
<td class="org-right">8</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.105693</td>
|
|
<td class="org-right">0.179947</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-3.798549</td>
|
|
<td class="org-right">1599</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.702278</td>
|
|
<td class="org-right">0.239097</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-3.076867</td>
|
|
<td class="org-right">352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.338613</td>
|
|
<td class="org-right">0.375277</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-8.611482</td>
|
|
<td class="org-right">1420</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.394469</td>
|
|
<td class="org-right">0.176240</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">7.680452</td>
|
|
<td class="org-right">4925</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.225825</td>
|
|
<td class="org-right">0.219786</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">11.976514</td>
|
|
<td class="org-right">2605</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.350198</td>
|
|
<td class="org-right">0.447235</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">20.603995</td>
|
|
<td class="org-right">17114</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.637127</td>
|
|
<td class="org-right">0.115571</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.407024</td>
|
|
<td class="org-right">2494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.353425</td>
|
|
<td class="org-right">0.830944</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-11.330617</td>
|
|
<td class="org-right">12867</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-4.996184</td>
|
|
<td class="org-right">0.235097</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">-4.959125</td>
|
|
<td class="org-right">354</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.969663</td>
|
|
<td class="org-right">0.208577</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">-0.893204</td>
|
|
<td class="org-right">597</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.615196</td>
|
|
<td class="org-right">0.353955</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-5.675996</td>
|
|
<td class="org-right">1437</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.263611</td>
|
|
<td class="org-right">0.502216</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">-8.022127</td>
|
|
<td class="org-right">2251</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.970255</td>
|
|
<td class="org-right">0.312553</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">3.672653</td>
|
|
<td class="org-right">2155</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5.48</td>
|
|
<td class="org-right">1.52</td>
|
|
<td class="org-right">6.93</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org3256f9b"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-7-4-2">
|
|
<table id="org905e7f5" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.002938</td>
|
|
<td class="org-right">0.000039</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000055</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">42</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.417876</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>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.944556</td>
|
|
<td class="org-right">0.000140</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000199</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">124</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.189626</td>
|
|
<td class="org-right">0.000167</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000237</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">8</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">0.000004</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196353</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.000000</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.789256</td>
|
|
<td class="org-right">0.000069</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000098</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182093</td>
|
|
<td class="org-right">0.000011</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.892887</td>
|
|
<td class="org-right">0.000052</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000074</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.464934</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>
|
|
<td class="org-right">91</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.112105</td>
|
|
<td class="org-right">0.000039</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000056</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">144</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.760396</td>
|
|
<td class="org-right">0.000027</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000039</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">65</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.589059</td>
|
|
<td class="org-right">0.000072</td>
|
|
<td class="org-right">0.086118</td>
|
|
<td class="org-right">0.000082</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">4.215448</td>
|
|
<td class="org-right">0.051571</td>
|
|
<td class="org-right">19</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.494091</td>
|
|
<td class="org-right">0.000117</td>
|
|
<td class="org-right">0.658333</td>
|
|
<td class="org-right">0.000190</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">9.997862</td>
|
|
<td class="org-right">0.119078</td>
|
|
<td class="org-right">569</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.746601</td>
|
|
<td class="org-right">0.000181</td>
|
|
<td class="org-right">0.910837</td>
|
|
<td class="org-right">0.000235</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">7.427667</td>
|
|
<td class="org-right">0.147410</td>
|
|
<td class="org-right">2140</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.986311</td>
|
|
<td class="org-right">0.000323</td>
|
|
<td class="org-right">1.150541</td>
|
|
<td class="org-right">0.000356</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">8.559772</td>
|
|
<td class="org-right">0.223334</td>
|
|
<td class="org-right">5884</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.051364</td>
|
|
<td class="org-right">0.000138</td>
|
|
<td class="org-right">0.133485</td>
|
|
<td class="org-right">0.000157</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-0.260635</td>
|
|
<td class="org-right">0.098622</td>
|
|
<td class="org-right">59</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.707476</td>
|
|
<td class="org-right">0.000171</td>
|
|
<td class="org-right">0.289594</td>
|
|
<td class="org-right">0.000187</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">0.435632</td>
|
|
<td class="org-right">0.117236</td>
|
|
<td class="org-right">120</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.727407</td>
|
|
<td class="org-right">0.000155</td>
|
|
<td class="org-right">0.309525</td>
|
|
<td class="org-right">0.000172</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">3.404335</td>
|
|
<td class="org-right">0.108012</td>
|
|
<td class="org-right">79</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.414577</td>
|
|
<td class="org-right">0.000228</td>
|
|
<td class="org-right">0.496692</td>
|
|
<td class="org-right">0.000240</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">3.697052</td>
|
|
<td class="org-right">0.150812</td>
|
|
<td class="org-right">328</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.499493</td>
|
|
<td class="org-right">0.000431</td>
|
|
<td class="org-right">0.637051</td>
|
|
<td class="org-right">0.000459</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">3.797375</td>
|
|
<td class="org-right">0.288136</td>
|
|
<td class="org-right">10875</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.095278</td>
|
|
<td class="org-right">0.000370</td>
|
|
<td class="org-right">0.677390</td>
|
|
<td class="org-right">0.000377</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">4.449199</td>
|
|
<td class="org-right">0.236721</td>
|
|
<td class="org-right">515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.495774</td>
|
|
<td class="org-right">0.000580</td>
|
|
<td class="org-right">0.288642</td>
|
|
<td class="org-right">0.000588</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-0.099272</td>
|
|
<td class="org-right">0.369232</td>
|
|
<td class="org-right">721</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.728158</td>
|
|
<td class="org-right">0.000517</td>
|
|
<td class="org-right">0.417395</td>
|
|
<td class="org-right">0.000525</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">2.318495</td>
|
|
<td class="org-right">0.329371</td>
|
|
<td class="org-right">340</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.832935</td>
|
|
<td class="org-right">0.000818</td>
|
|
<td class="org-right">0.629285</td>
|
|
<td class="org-right">0.000828</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">4.947609</td>
|
|
<td class="org-right">0.519360</td>
|
|
<td class="org-right">1846</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.804483</td>
|
|
<td class="org-right">0.000424</td>
|
|
<td class="org-right">0.274501</td>
|
|
<td class="org-right">0.000433</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">0.314488</td>
|
|
<td class="org-right">0.271590</td>
|
|
<td class="org-right">1350</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-29.984598</td>
|
|
<td class="org-right">0.000373</td>
|
|
<td class="org-right">0.095485</td>
|
|
<td class="org-right">0.000467</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">0.932063</td>
|
|
<td class="org-right">0.292734</td>
|
|
<td class="org-right">1326</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.231612</td>
|
|
<td class="org-right">0.000339</td>
|
|
<td class="org-right">0.097430</td>
|
|
<td class="org-right">0.000403</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-1.675158</td>
|
|
<td class="org-right">0.253047</td>
|
|
<td class="org-right">829</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.939375</td>
|
|
<td class="org-right">0.000253</td>
|
|
<td class="org-right">0.101932</td>
|
|
<td class="org-right">0.000294</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-1.736998</td>
|
|
<td class="org-right">0.184625</td>
|
|
<td class="org-right">1504</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.430097</td>
|
|
<td class="org-right">0.000224</td>
|
|
<td class="org-right">0.050846</td>
|
|
<td class="org-right">0.000403</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-7.125030</td>
|
|
<td class="org-right">0.252866</td>
|
|
<td class="org-right">26</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.913163</td>
|
|
<td class="org-right">0.000281</td>
|
|
<td class="org-right">0.602393</td>
|
|
<td class="org-right">0.000296</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">3.572645</td>
|
|
<td class="org-right">0.185497</td>
|
|
<td class="org-right">1382</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.257894</td>
|
|
<td class="org-right">0.000247</td>
|
|
<td class="org-right">0.365002</td>
|
|
<td class="org-right">0.000253</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-4.328755</td>
|
|
<td class="org-right">0.158499</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.202749</td>
|
|
<td class="org-right">0.000358</td>
|
|
<td class="org-right">0.416969</td>
|
|
<td class="org-right">0.000373</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-7.800661</td>
|
|
<td class="org-right">0.233981</td>
|
|
<td class="org-right">2870</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.402570</td>
|
|
<td class="org-right">0.000078</td>
|
|
<td class="org-right">0.290459</td>
|
|
<td class="org-right">0.000088</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-0.967113</td>
|
|
<td class="org-right">0.055028</td>
|
|
<td class="org-right">345</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.133042</td>
|
|
<td class="org-right">0.000486</td>
|
|
<td class="org-right">0.822267</td>
|
|
<td class="org-right">0.000495</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">2.238148</td>
|
|
<td class="org-right">0.310451</td>
|
|
<td class="org-right">12607</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.290270</td>
|
|
<td class="org-right">0.000611</td>
|
|
<td class="org-right">0.760277</td>
|
|
<td class="org-right">0.000617</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">2.056450</td>
|
|
<td class="org-right">0.387332</td>
|
|
<td class="org-right">38269</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.210974</td>
|
|
<td class="org-right">0.000560</td>
|
|
<td class="org-right">0.503839</td>
|
|
<td class="org-right">0.000569</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">4.354451</td>
|
|
<td class="org-right">0.356994</td>
|
|
<td class="org-right">781</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.257793</td>
|
|
<td class="org-right">0.000227</td>
|
|
<td class="org-right">0.447026</td>
|
|
<td class="org-right">0.000244</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">1.459740</td>
|
|
<td class="org-right">0.153371</td>
|
|
<td class="org-right">1986</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.615072</td>
|
|
<td class="org-right">0.000064</td>
|
|
<td class="org-right">0.170513</td>
|
|
<td class="org-right">0.000154</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-0.305878</td>
|
|
<td class="org-right">0.096843</td>
|
|
<td class="org-right">290</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.908978</td>
|
|
<td class="org-right">0.000225</td>
|
|
<td class="org-right">0.219349</td>
|
|
<td class="org-right">0.000280</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-4.236047</td>
|
|
<td class="org-right">0.175771</td>
|
|
<td class="org-right">5</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.597675</td>
|
|
<td class="org-right">0.000535</td>
|
|
<td class="org-right">0.260229</td>
|
|
<td class="org-right">0.000556</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-2.805717</td>
|
|
<td class="org-right">0.348806</td>
|
|
<td class="org-right">8312</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.430271</td>
|
|
<td class="org-right">0.000068</td>
|
|
<td class="org-right">0.037564</td>
|
|
<td class="org-right">0.000068</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.838362</td>
|
|
<td class="org-right">0.042777</td>
|
|
<td class="org-right">25</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.609492</td>
|
|
<td class="org-right">0.000101</td>
|
|
<td class="org-right">0.223513</td>
|
|
<td class="org-right">0.000195</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">0.949174</td>
|
|
<td class="org-right">0.122562</td>
|
|
<td class="org-right">23</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788002</td>
|
|
<td class="org-right">0.000039</td>
|
|
<td class="org-right">0.091645</td>
|
|
<td class="org-right">0.000039</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.492316</td>
|
|
<td class="org-right">0.024461</td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.938355</td>
|
|
<td class="org-right">0.000398</td>
|
|
<td class="org-right">0.359843</td>
|
|
<td class="org-right">0.000421</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-2.985240</td>
|
|
<td class="org-right">0.264476</td>
|
|
<td class="org-right">200</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.265279</td>
|
|
<td class="org-right">0.000350</td>
|
|
<td class="org-right">0.686756</td>
|
|
<td class="org-right">0.000377</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-8.059900</td>
|
|
<td class="org-right">0.236267</td>
|
|
<td class="org-right">13079</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.419028</td>
|
|
<td class="org-right">0.000123</td>
|
|
<td class="org-right">0.129769</td>
|
|
<td class="org-right">0.000141</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-2.341308</td>
|
|
<td class="org-right">0.088359</td>
|
|
<td class="org-right">16</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.076950</td>
|
|
<td class="org-right">0.000227</td>
|
|
<td class="org-right">0.287688</td>
|
|
<td class="org-right">0.000237</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-1.701795</td>
|
|
<td class="org-right">0.148942</td>
|
|
<td class="org-right">156</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.760248</td>
|
|
<td class="org-right">0.000399</td>
|
|
<td class="org-right">0.470983</td>
|
|
<td class="org-right">0.000405</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-2.834438</td>
|
|
<td class="org-right">0.254124</td>
|
|
<td class="org-right">398</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.919163</td>
|
|
<td class="org-right">0.000536</td>
|
|
<td class="org-right">0.237020</td>
|
|
<td class="org-right">0.000543</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-4.693549</td>
|
|
<td class="org-right">0.340530</td>
|
|
<td class="org-right">241</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.391199</td>
|
|
<td class="org-right">0.000032</td>
|
|
<td class="org-right">0.027012</td>
|
|
<td class="org-right">0.000039</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">0.133328</td>
|
|
<td class="org-right">0.024282</td>
|
|
<td class="org-right">55</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.285533</td>
|
|
<td class="org-right">0.000513</td>
|
|
<td class="org-right">0.158884</td>
|
|
<td class="org-right">0.000532</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">0.930924</td>
|
|
<td class="org-right">0.334005</td>
|
|
<td class="org-right">2934</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.973871</td>
|
|
<td class="org-right">0.000687</td>
|
|
<td class="org-right">0.188097</td>
|
|
<td class="org-right">0.000695</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-2.700261</td>
|
|
<td class="org-right">0.435901</td>
|
|
<td class="org-right">137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.560042</td>
|
|
<td class="org-right">0.000126</td>
|
|
<td class="org-right">0.167152</td>
|
|
<td class="org-right">0.000136</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-1.912559</td>
|
|
<td class="org-right">0.085442</td>
|
|
<td class="org-right">8</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.109553</td>
|
|
<td class="org-right">0.000568</td>
|
|
<td class="org-right">0.179686</td>
|
|
<td class="org-right">0.000610</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-3.962250</td>
|
|
<td class="org-right">0.382525</td>
|
|
<td class="org-right">1599</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.708833</td>
|
|
<td class="org-right">0.000244</td>
|
|
<td class="org-right">0.243894</td>
|
|
<td class="org-right">0.000268</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-0.066708</td>
|
|
<td class="org-right">0.168278</td>
|
|
<td class="org-right">352</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.349334</td>
|
|
<td class="org-right">0.000506</td>
|
|
<td class="org-right">0.384392</td>
|
|
<td class="org-right">0.000518</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-2.891463</td>
|
|
<td class="org-right">0.325190</td>
|
|
<td class="org-right">1420</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.388781</td>
|
|
<td class="org-right">0.000236</td>
|
|
<td class="org-right">0.164571</td>
|
|
<td class="org-right">0.000249</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">0.358163</td>
|
|
<td class="org-right">0.156037</td>
|
|
<td class="org-right">4925</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.206785</td>
|
|
<td class="org-right">0.000297</td>
|
|
<td class="org-right">0.201793</td>
|
|
<td class="org-right">0.000304</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">0.685633</td>
|
|
<td class="org-right">0.191019</td>
|
|
<td class="org-right">2605</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.317283</td>
|
|
<td class="org-right">0.000835</td>
|
|
<td class="org-right">0.419404</td>
|
|
<td class="org-right">0.000843</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">3.139903</td>
|
|
<td class="org-right">0.528705</td>
|
|
<td class="org-right">17114</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.638372</td>
|
|
<td class="org-right">0.000473</td>
|
|
<td class="org-right">0.117580</td>
|
|
<td class="org-right">0.000476</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-2.146359</td>
|
|
<td class="org-right">0.298922</td>
|
|
<td class="org-right">2494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.378770</td>
|
|
<td class="org-right">0.000467</td>
|
|
<td class="org-right">0.857960</td>
|
|
<td class="org-right">0.000470</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">5.622696</td>
|
|
<td class="org-right">0.295226</td>
|
|
<td class="org-right">12867</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.006050</td>
|
|
<td class="org-right">0.000247</td>
|
|
<td class="org-right">0.245648</td>
|
|
<td class="org-right">0.000248</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">1.661813</td>
|
|
<td class="org-right">0.155917</td>
|
|
<td class="org-right">354</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.974397</td>
|
|
<td class="org-right">0.000267</td>
|
|
<td class="org-right">0.213995</td>
|
|
<td class="org-right">0.000268</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">2.506722</td>
|
|
<td class="org-right">0.168150</td>
|
|
<td class="org-right">597</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.626385</td>
|
|
<td class="org-right">0.000121</td>
|
|
<td class="org-right">0.365980</td>
|
|
<td class="org-right">0.000124</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">1.870270</td>
|
|
<td class="org-right">0.077904</td>
|
|
<td class="org-right">1437</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.281099</td>
|
|
<td class="org-right">0.000478</td>
|
|
<td class="org-right">0.520692</td>
|
|
<td class="org-right">0.000479</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">3.571494</td>
|
|
<td class="org-right">0.300315</td>
|
|
<td class="org-right">2251</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.961401</td>
|
|
<td class="org-right">0.000239</td>
|
|
<td class="org-right">0.308118</td>
|
|
<td class="org-right">0.000246</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">0.889539</td>
|
|
<td class="org-right">0.154490</td>
|
|
<td class="org-right">2155</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">2.90</td>
|
|
<td class="org-right">0.25</td>
|
|
<td class="org-right">0.39</td>
|
|
<td class="org-right">3.745</td>
|
|
<td class="org-right">0.005</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org3738ab3" class="outline-4">
|
|
<h4 id="org3738ab3"><span class="section-number-4">2.7.5</span> \(\mu=1/2\)</h4>
|
|
<div class="outline-text-4" id="text-2-7-5">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org4f83888"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-7-5-1">
|
|
<table id="org980be75" 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" />
|
|
</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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </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>
|
|
<td class="org-right">53</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>
|
|
<td class="org-right">292</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>
|
|
<td class="org-right">3297</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>
|
|
<td class="org-right">222</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">161</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>
|
|
<td class="org-right">1</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>
|
|
<td class="org-right">314</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>
|
|
<td class="org-right">1155</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>
|
|
<td class="org-right">2548</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>
|
|
<td class="org-right">1064</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>
|
|
<td class="org-right">832</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>
|
|
<td class="org-right">44849</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>
|
|
<td class="org-right">176223</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.988175</td>
|
|
<td class="org-right">1.114441</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-14.093331</td>
|
|
<td class="org-right">1730917</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>
|
|
<td class="org-right">1347</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>
|
|
<td class="org-right">6122</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>
|
|
<td class="org-right">7896</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>
|
|
<td class="org-right">22475</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>
|
|
<td class="org-right">1481325</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>
|
|
<td class="org-right">152351</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>
|
|
<td class="org-right">48132</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>
|
|
<td class="org-right">28515</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>
|
|
<td class="org-right">205259</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>
|
|
<td class="org-right">210314</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>
|
|
<td class="org-right">744248</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>
|
|
<td class="org-right">91236</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>
|
|
<td class="org-right">218230</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>
|
|
<td class="org-right">12994</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>
|
|
<td class="org-right">96920</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>
|
|
<td class="org-right">6385</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>
|
|
<td class="org-right">224948</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>
|
|
<td class="org-right">24580</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>
|
|
<td class="org-right">767277</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.290088</td>
|
|
<td class="org-right">0.736309</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-12.983950</td>
|
|
<td class="org-right">1471543</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>
|
|
<td class="org-right">90087</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>
|
|
<td class="org-right">264646</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>
|
|
<td class="org-right">11828</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>
|
|
<td class="org-right">2438</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>
|
|
<td class="org-right">833425</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>
|
|
<td class="org-right">180</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>
|
|
<td class="org-right">43868</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>
|
|
<td class="org-right">395</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>
|
|
<td class="org-right">13243</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>
|
|
<td class="org-right">852894</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>
|
|
<td class="org-right">4446</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>
|
|
<td class="org-right">9026</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>
|
|
<td class="org-right">29383</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>
|
|
<td class="org-right">43867</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>
|
|
<td class="org-right">102</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>
|
|
<td class="org-right">48248</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>
|
|
<td class="org-right">34289</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>
|
|
<td class="org-right">3298</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>
|
|
<td class="org-right">829197</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>
|
|
<td class="org-right">24093</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>
|
|
<td class="org-right">104522</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>
|
|
<td class="org-right">4183273</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>
|
|
<td class="org-right">295075</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>
|
|
<td class="org-right">5879386</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>
|
|
<td class="org-right">1158264</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.366159</td>
|
|
<td class="org-right">0.825613</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">-14.675632</td>
|
|
<td class="org-right">1649388</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>
|
|
<td class="org-right">9998</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>
|
|
<td class="org-right">16106</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>
|
|
<td class="org-right">78705</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>
|
|
<td class="org-right">95042</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>
|
|
<td class="org-right">127437</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">6.35</td>
|
|
<td class="org-right">-5.89</td>
|
|
<td class="org-right">5.18</td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
|
|
<li><a id="org64e6e68"></a>DMC<br />
|
|
<div class="outline-text-5" id="text-2-7-5-2">
|
|
<table id="org52b38f4" 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" />
|
|
|
|
<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>
|
|
<th scope="col" class="org-right">Ndet</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>
|
|
<th scope="col" class="org-right"> </th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.008936</td>
|
|
<td class="org-right">0.000023</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>
|
|
<td class="org-right">53</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-right">-5.423260</td>
|
|
<td class="org-right">0.000076</td>
|
|
<td class="org-right">0.000000</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">292</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl</td>
|
|
<td class="org-right">-14.954148</td>
|
|
<td class="org-right">0.000202</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000286</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">3297</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F</td>
|
|
<td class="org-right">-24.191477</td>
|
|
<td class="org-right">0.000252</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000356</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">222</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">0.000004</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li</td>
|
|
<td class="org-right">-0.196353</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.000000</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">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N</td>
|
|
<td class="org-right">-9.791893</td>
|
|
<td class="org-right">0.000090</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000127</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">161</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.182093</td>
|
|
<td class="org-right">0.000011</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>
|
|
<td class="org-right">1</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O</td>
|
|
<td class="org-right">-15.894937</td>
|
|
<td class="org-right">0.000166</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000235</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">314</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P</td>
|
|
<td class="org-right">-6.470693</td>
|
|
<td class="org-right">0.000131</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000185</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1155</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.120612</td>
|
|
<td class="org-right">0.000159</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000225</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">2548</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si</td>
|
|
<td class="org-right">-3.764505</td>
|
|
<td class="org-right">0.000087</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000123</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">1064</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.591076</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.082138</td>
|
|
<td class="org-right">0.000027</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">1.717998</td>
|
|
<td class="org-right">0.017147</td>
|
|
<td class="org-right">832</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.498281</td>
|
|
<td class="org-right">0.000132</td>
|
|
<td class="org-right">0.651757</td>
|
|
<td class="org-right">0.000201</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">5.871354</td>
|
|
<td class="org-right">0.126046</td>
|
|
<td class="org-right">44849</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.750918</td>
|
|
<td class="org-right">0.000161</td>
|
|
<td class="org-right">0.904388</td>
|
|
<td class="org-right">0.000221</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">3.380793</td>
|
|
<td class="org-right">0.138658</td>
|
|
<td class="org-right">176223</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.988213</td>
|
|
<td class="org-right">0.000510</td>
|
|
<td class="org-right">1.141676</td>
|
|
<td class="org-right">0.000532</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">2.997250</td>
|
|
<td class="org-right">0.333909</td>
|
|
<td class="org-right">1730917</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.057662</td>
|
|
<td class="org-right">0.000209</td>
|
|
<td class="org-right">0.134400</td>
|
|
<td class="org-right">0.000222</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">0.313648</td>
|
|
<td class="org-right">0.139280</td>
|
|
<td class="org-right">1347</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.713371</td>
|
|
<td class="org-right">0.000052</td>
|
|
<td class="org-right">0.290105</td>
|
|
<td class="org-right">0.000092</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">0.756312</td>
|
|
<td class="org-right">0.057541</td>
|
|
<td class="org-right">6122</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.729564</td>
|
|
<td class="org-right">0.000048</td>
|
|
<td class="org-right">0.306299</td>
|
|
<td class="org-right">0.000090</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">1.379802</td>
|
|
<td class="org-right">0.056494</td>
|
|
<td class="org-right">7896</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.416224</td>
|
|
<td class="org-right">0.000080</td>
|
|
<td class="org-right">0.492956</td>
|
|
<td class="org-right">0.000111</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">1.352668</td>
|
|
<td class="org-right">0.069349</td>
|
|
<td class="org-right">22475</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.507086</td>
|
|
<td class="org-right">0.000639</td>
|
|
<td class="org-right">0.629669</td>
|
|
<td class="org-right">0.000675</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-0.835019</td>
|
|
<td class="org-right">0.423506</td>
|
|
<td class="org-right">1481325</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.094495</td>
|
|
<td class="org-right">0.000511</td>
|
|
<td class="org-right">0.671224</td>
|
|
<td class="org-right">0.000517</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">0.579631</td>
|
|
<td class="org-right">0.324427</td>
|
|
<td class="org-right">152351</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.503381</td>
|
|
<td class="org-right">0.001043</td>
|
|
<td class="org-right">0.288228</td>
|
|
<td class="org-right">0.001049</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-0.358890</td>
|
|
<td class="org-right">0.658412</td>
|
|
<td class="org-right">48132</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.735123</td>
|
|
<td class="org-right">0.000184</td>
|
|
<td class="org-right">0.416926</td>
|
|
<td class="org-right">0.000259</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">2.024133</td>
|
|
<td class="org-right">0.162516</td>
|
|
<td class="org-right">28515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.840680</td>
|
|
<td class="org-right">0.000532</td>
|
|
<td class="org-right">0.627546</td>
|
|
<td class="org-right">0.000632</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">3.856748</td>
|
|
<td class="org-right">0.396313</td>
|
|
<td class="org-right">205259</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.817930</td>
|
|
<td class="org-right">0.000160</td>
|
|
<td class="org-right">0.274059</td>
|
|
<td class="org-right">0.000238</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">0.036753</td>
|
|
<td class="org-right">0.149415</td>
|
|
<td class="org-right">210314</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.003285</td>
|
|
<td class="org-right">0.000697</td>
|
|
<td class="org-right">0.094989</td>
|
|
<td class="org-right">0.000806</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">0.620667</td>
|
|
<td class="org-right">0.505577</td>
|
|
<td class="org-right">744248</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.242135</td>
|
|
<td class="org-right">0.000505</td>
|
|
<td class="org-right">0.096510</td>
|
|
<td class="org-right">0.000599</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-2.252912</td>
|
|
<td class="org-right">0.376015</td>
|
|
<td class="org-right">91236</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.951000</td>
|
|
<td class="org-right">0.000517</td>
|
|
<td class="org-right">0.101915</td>
|
|
<td class="org-right">0.000580</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-1.747928</td>
|
|
<td class="org-right">0.363737</td>
|
|
<td class="org-right">218230</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.435978</td>
|
|
<td class="org-right">0.000535</td>
|
|
<td class="org-right">0.053024</td>
|
|
<td class="org-right">0.000735</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-5.758056</td>
|
|
<td class="org-right">0.461165</td>
|
|
<td class="org-right">12994</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.917290</td>
|
|
<td class="org-right">0.000421</td>
|
|
<td class="org-right">0.599087</td>
|
|
<td class="org-right">0.000459</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">1.497898</td>
|
|
<td class="org-right">0.288045</td>
|
|
<td class="org-right">96920</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.259667</td>
|
|
<td class="org-right">0.000126</td>
|
|
<td class="org-right">0.364724</td>
|
|
<td class="org-right">0.000209</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-4.502851</td>
|
|
<td class="org-right">0.130863</td>
|
|
<td class="org-right">6385</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.208496</td>
|
|
<td class="org-right">0.001298</td>
|
|
<td class="org-right">0.418616</td>
|
|
<td class="org-right">0.001339</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-6.767230</td>
|
|
<td class="org-right">0.840434</td>
|
|
<td class="org-right">224948</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.410768</td>
|
|
<td class="org-right">0.000106</td>
|
|
<td class="org-right">0.290151</td>
|
|
<td class="org-right">0.000191</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-1.160352</td>
|
|
<td class="org-right">0.120076</td>
|
|
<td class="org-right">24580</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.140019</td>
|
|
<td class="org-right">0.000912</td>
|
|
<td class="org-right">0.821810</td>
|
|
<td class="org-right">0.000930</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">1.951836</td>
|
|
<td class="org-right">0.583651</td>
|
|
<td class="org-right">767277</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.294070</td>
|
|
<td class="org-right">0.000783</td>
|
|
<td class="org-right">0.750187</td>
|
|
<td class="org-right">0.000803</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-4.274967</td>
|
|
<td class="org-right">0.503869</td>
|
|
<td class="org-right">1471543</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.212033</td>
|
|
<td class="org-right">0.001145</td>
|
|
<td class="org-right">0.496877</td>
|
|
<td class="org-right">0.001151</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-0.014286</td>
|
|
<td class="org-right">0.722279</td>
|
|
<td class="org-right">90087</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.263218</td>
|
|
<td class="org-right">0.000376</td>
|
|
<td class="org-right">0.445018</td>
|
|
<td class="org-right">0.000418</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">0.199498</td>
|
|
<td class="org-right">0.262080</td>
|
|
<td class="org-right">264646</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.624439</td>
|
|
<td class="org-right">0.000606</td>
|
|
<td class="org-right">0.170288</td>
|
|
<td class="org-right">0.000639</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-0.446721</td>
|
|
<td class="org-right">0.400937</td>
|
|
<td class="org-right">11828</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.913752</td>
|
|
<td class="org-right">0.001045</td>
|
|
<td class="org-right">0.222272</td>
|
|
<td class="org-right">0.001075</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-2.402033</td>
|
|
<td class="org-right">0.674472</td>
|
|
<td class="org-right">2438</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.609230</td>
|
|
<td class="org-right">0.000708</td>
|
|
<td class="org-right">0.260142</td>
|
|
<td class="org-right">0.000755</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-2.860417</td>
|
|
<td class="org-right">0.473654</td>
|
|
<td class="org-right">833425</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431518</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.038811</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.055827</td>
|
|
<td class="org-right">0.006934</td>
|
|
<td class="org-right">180</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.610026</td>
|
|
<td class="org-right">0.000241</td>
|
|
<td class="org-right">0.222196</td>
|
|
<td class="org-right">0.000349</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">0.122718</td>
|
|
<td class="org-right">0.218790</td>
|
|
<td class="org-right">43868</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.788462</td>
|
|
<td class="org-right">0.000043</td>
|
|
<td class="org-right">0.092105</td>
|
|
<td class="org-right">0.000043</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.203712</td>
|
|
<td class="org-right">0.026844</td>
|
|
<td class="org-right">395</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.944826</td>
|
|
<td class="org-right">0.000176</td>
|
|
<td class="org-right">0.361039</td>
|
|
<td class="org-right">0.000251</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-2.234271</td>
|
|
<td class="org-right">0.157774</td>
|
|
<td class="org-right">13243</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.269712</td>
|
|
<td class="org-right">0.000946</td>
|
|
<td class="org-right">0.685914</td>
|
|
<td class="org-right">0.000963</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-8.587967</td>
|
|
<td class="org-right">0.604160</td>
|
|
<td class="org-right">852894</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.421923</td>
|
|
<td class="org-right">0.000057</td>
|
|
<td class="org-right">0.130027</td>
|
|
<td class="org-right">0.000107</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-2.179318</td>
|
|
<td class="org-right">0.066882</td>
|
|
<td class="org-right">4446</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.078903</td>
|
|
<td class="org-right">0.000085</td>
|
|
<td class="org-right">0.287005</td>
|
|
<td class="org-right">0.000124</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-2.130600</td>
|
|
<td class="org-right">0.077538</td>
|
|
<td class="org-right">9026</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.761894</td>
|
|
<td class="org-right">0.000080</td>
|
|
<td class="org-right">0.469992</td>
|
|
<td class="org-right">0.000121</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-3.456112</td>
|
|
<td class="org-right">0.075924</td>
|
|
<td class="org-right">29383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.926130</td>
|
|
<td class="org-right">0.000479</td>
|
|
<td class="org-right">0.239300</td>
|
|
<td class="org-right">0.000515</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-3.263265</td>
|
|
<td class="org-right">0.323094</td>
|
|
<td class="org-right">43867</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.391144</td>
|
|
<td class="org-right">0.000023</td>
|
|
<td class="org-right">0.026958</td>
|
|
<td class="org-right">0.000032</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">0.099104</td>
|
|
<td class="org-right">0.020049</td>
|
|
<td class="org-right">102</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.295092</td>
|
|
<td class="org-right">0.000675</td>
|
|
<td class="org-right">0.158851</td>
|
|
<td class="org-right">0.000705</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">0.910275</td>
|
|
<td class="org-right">0.442149</td>
|
|
<td class="org-right">48248</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.979063</td>
|
|
<td class="org-right">0.000287</td>
|
|
<td class="org-right">0.189188</td>
|
|
<td class="org-right">0.000439</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-2.015337</td>
|
|
<td class="org-right">0.275350</td>
|
|
<td class="org-right">34289</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.562182</td>
|
|
<td class="org-right">0.000069</td>
|
|
<td class="org-right">0.167242</td>
|
|
<td class="org-right">0.000180</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-1.856087</td>
|
|
<td class="org-right">0.112682</td>
|
|
<td class="org-right">3298</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.123155</td>
|
|
<td class="org-right">0.000242</td>
|
|
<td class="org-right">0.181769</td>
|
|
<td class="org-right">0.000356</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-2.654890</td>
|
|
<td class="org-right">0.223554</td>
|
|
<td class="org-right">829197</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.713700</td>
|
|
<td class="org-right">0.000299</td>
|
|
<td class="org-right">0.243002</td>
|
|
<td class="org-right">0.000326</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-0.626468</td>
|
|
<td class="org-right">0.204874</td>
|
|
<td class="org-right">24093</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.354123</td>
|
|
<td class="org-right">0.000150</td>
|
|
<td class="org-right">0.383421</td>
|
|
<td class="org-right">0.000199</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-3.500612</td>
|
|
<td class="org-right">0.125123</td>
|
|
<td class="org-right">104522</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.405199</td>
|
|
<td class="org-right">0.000543</td>
|
|
<td class="org-right">0.163976</td>
|
|
<td class="org-right">0.000630</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-0.015168</td>
|
|
<td class="org-right">0.395217</td>
|
|
<td class="org-right">4183273</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.217414</td>
|
|
<td class="org-right">0.000482</td>
|
|
<td class="org-right">0.201865</td>
|
|
<td class="org-right">0.000534</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">0.731279</td>
|
|
<td class="org-right">0.334908</td>
|
|
<td class="org-right">295075</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.325839</td>
|
|
<td class="org-right">0.000976</td>
|
|
<td class="org-right">0.415353</td>
|
|
<td class="org-right">0.001043</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">0.597851</td>
|
|
<td class="org-right">0.654674</td>
|
|
<td class="org-right">5879386</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.645684</td>
|
|
<td class="org-right">0.000467</td>
|
|
<td class="org-right">0.116674</td>
|
|
<td class="org-right">0.000498</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-2.714528</td>
|
|
<td class="org-right">0.312416</td>
|
|
<td class="org-right">1158264</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.385204</td>
|
|
<td class="org-right">0.000628</td>
|
|
<td class="org-right">0.856177</td>
|
|
<td class="org-right">0.000652</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">4.503695</td>
|
|
<td class="org-right">0.409268</td>
|
|
<td class="org-right">1649388</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.010329</td>
|
|
<td class="org-right">0.000061</td>
|
|
<td class="org-right">0.245818</td>
|
|
<td class="org-right">0.000106</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">1.768226</td>
|
|
<td class="org-right">0.066760</td>
|
|
<td class="org-right">9998</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.978005</td>
|
|
<td class="org-right">0.000055</td>
|
|
<td class="org-right">0.213495</td>
|
|
<td class="org-right">0.000103</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">2.192943</td>
|
|
<td class="org-right">0.064684</td>
|
|
<td class="org-right">16106</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.629676</td>
|
|
<td class="org-right">0.000090</td>
|
|
<td class="org-right">0.365163</td>
|
|
<td class="org-right">0.000126</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">1.357086</td>
|
|
<td class="org-right">0.078799</td>
|
|
<td class="org-right">78705</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.284045</td>
|
|
<td class="org-right">0.000114</td>
|
|
<td class="org-right">0.519529</td>
|
|
<td class="org-right">0.000144</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">2.841690</td>
|
|
<td class="org-right">0.090184</td>
|
|
<td class="org-right">95042</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.967776</td>
|
|
<td class="org-right">0.000424</td>
|
|
<td class="org-right">0.308334</td>
|
|
<td class="org-right">0.000463</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">1.025334</td>
|
|
<td class="org-right">0.290557</td>
|
|
<td class="org-right">127437</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">2.06</td>
|
|
<td class="org-right">0.35</td>
|
|
<td class="org-right">-0.44</td>
|
|
<td class="org-right">2.740</td>
|
|
<td class="org-right">0.125</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
|
|
<div id="outline-container-org887d776" class="outline-4">
|
|
<h4 id="org887d776"><span class="section-number-4">2.7.6</span> FCI</h4>
|
|
<div class="outline-text-4" id="text-2-7-6">
|
|
</div>
|
|
<ol class="org-ol">
|
|
<li><a id="org863d354"></a>CIPSI<br />
|
|
<div class="outline-text-5" id="text-2-7-6-1">
|
|
<table id="orgef3ada5" 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"> </td>
|
|
<td class="org-right">e<sub>cal</sub></td>
|
|
<td class="org-right">ae<sub>cal</sub></td>
|
|
<td class="org-right">ae<sub>nr</sub></td>
|
|
<td class="org-right">ae<sub>diff</sub></td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">Be</td>
|
|
<td class="org-right">-1.009626</td>
|
|
<td class="org-right">0.000009</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000012</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">-5.432164</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">Cl</td>
|
|
<td class="org-right">-14.967668</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000007</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">-24.186155</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000004</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">-0.499916</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-0.196307</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-9.798444</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"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na</td>
|
|
<td class="org-right">-0.181980</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right">0.000000</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">-15.897642</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000003</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">-6.476064</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"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S</td>
|
|
<td class="org-right">-10.128682</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000000</td>
|
|
<td class="org-right">0.000001</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">-3.766939</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"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">BeH</td>
|
|
<td class="org-right">-1.588951</td>
|
|
<td class="org-right">0.000031</td>
|
|
<td class="org-right">0.079409</td>
|
|
<td class="org-right">0.000032</td>
|
|
<td class="org-right">0.079400</td>
|
|
<td class="org-right">0.005936</td>
|
|
<td class="org-right">0.019943</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H2</td>
|
|
<td class="org-right">-12.499381</td>
|
|
<td class="org-right">0.000056</td>
|
|
<td class="org-right">0.635222</td>
|
|
<td class="org-right">0.000057</td>
|
|
<td class="org-right">0.642400</td>
|
|
<td class="org-right">-4.504129</td>
|
|
<td class="org-right">0.035633</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H4</td>
|
|
<td class="org-right">-13.749829</td>
|
|
<td class="org-right">0.000755</td>
|
|
<td class="org-right">0.885838</td>
|
|
<td class="org-right">0.000755</td>
|
|
<td class="org-right">0.899000</td>
|
|
<td class="org-right">-8.259487</td>
|
|
<td class="org-right">0.473798</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">C2H6</td>
|
|
<td class="org-right">-14.976671</td>
|
|
<td class="org-right">0.002502</td>
|
|
<td class="org-right">1.112848</td>
|
|
<td class="org-right">0.002502</td>
|
|
<td class="org-right">1.136900</td>
|
|
<td class="org-right">-15.092883</td>
|
|
<td class="org-right">1.570321</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH</td>
|
|
<td class="org-right">-6.064087</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.132008</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.133900</td>
|
|
<td class="org-right">-1.187362</td>
|
|
<td class="org-right">0.002922</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>1A1</sub></td>
|
|
<td class="org-right">-6.716786</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.284791</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.288900</td>
|
|
<td class="org-right">-2.578570</td>
|
|
<td class="org-right">0.002633</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH2<sub>3B1</sub></td>
|
|
<td class="org-right">-6.731323</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.299328</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.304100</td>
|
|
<td class="org-right">-2.994534</td>
|
|
<td class="org-right">0.002764</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3</td>
|
|
<td class="org-right">-7.415727</td>
|
|
<td class="org-right">0.000020</td>
|
|
<td class="org-right">0.483816</td>
|
|
<td class="org-right">0.000020</td>
|
|
<td class="org-right">0.490800</td>
|
|
<td class="org-right">-4.382561</td>
|
|
<td class="org-right">0.012661</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH3Cl</td>
|
|
<td class="org-right">-22.521516</td>
|
|
<td class="org-right">0.001709</td>
|
|
<td class="org-right">0.621936</td>
|
|
<td class="org-right">0.001709</td>
|
|
<td class="org-right">0.631000</td>
|
|
<td class="org-right">-5.687506</td>
|
|
<td class="org-right">1.072221</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CH4</td>
|
|
<td class="org-right">-8.093853</td>
|
|
<td class="org-right">0.000056</td>
|
|
<td class="org-right">0.662026</td>
|
|
<td class="org-right">0.000056</td>
|
|
<td class="org-right">0.670300</td>
|
|
<td class="org-right">-5.192118</td>
|
|
<td class="org-right">0.035136</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CN</td>
|
|
<td class="org-right">-15.513348</td>
|
|
<td class="org-right">0.000021</td>
|
|
<td class="org-right">0.282740</td>
|
|
<td class="org-right">0.000022</td>
|
|
<td class="org-right">0.288800</td>
|
|
<td class="org-right">-3.802447</td>
|
|
<td class="org-right">0.013682</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO</td>
|
|
<td class="org-right">-21.738670</td>
|
|
<td class="org-right">0.000219</td>
|
|
<td class="org-right">0.408865</td>
|
|
<td class="org-right">0.000219</td>
|
|
<td class="org-right">0.413700</td>
|
|
<td class="org-right">-3.034243</td>
|
|
<td class="org-right">0.137599</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CO2</td>
|
|
<td class="org-right">-37.838700</td>
|
|
<td class="org-right">0.001069</td>
|
|
<td class="org-right">0.611253</td>
|
|
<td class="org-right">0.001069</td>
|
|
<td class="org-right">0.621400</td>
|
|
<td class="org-right">-6.367363</td>
|
|
<td class="org-right">0.670811</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">CS</td>
|
|
<td class="org-right">-15.829917</td>
|
|
<td class="org-right">0.000200</td>
|
|
<td class="org-right">0.269071</td>
|
|
<td class="org-right">0.000200</td>
|
|
<td class="org-right">0.274000</td>
|
|
<td class="org-right">-3.092953</td>
|
|
<td class="org-right">0.125661</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Cl2</td>
|
|
<td class="org-right">-30.027659</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.092322</td>
|
|
<td class="org-right">0.000017</td>
|
|
<td class="org-right">0.094000</td>
|
|
<td class="org-right">-1.052786</td>
|
|
<td class="org-right">0.010930</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClF</td>
|
|
<td class="org-right">-39.249390</td>
|
|
<td class="org-right">0.000609</td>
|
|
<td class="org-right">0.095566</td>
|
|
<td class="org-right">0.000609</td>
|
|
<td class="org-right">0.100100</td>
|
|
<td class="org-right">-2.844986</td>
|
|
<td class="org-right">0.382114</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">ClO</td>
|
|
<td class="org-right">-30.966211</td>
|
|
<td class="org-right">0.000499</td>
|
|
<td class="org-right">0.100901</td>
|
|
<td class="org-right">0.000499</td>
|
|
<td class="org-right">0.104700</td>
|
|
<td class="org-right">-2.383929</td>
|
|
<td class="org-right">0.313427</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">F2</td>
|
|
<td class="org-right">-48.431244</td>
|
|
<td class="org-right">0.000054</td>
|
|
<td class="org-right">0.058933</td>
|
|
<td class="org-right">0.000054</td>
|
|
<td class="org-right">0.062200</td>
|
|
<td class="org-right">-2.050000</td>
|
|
<td class="org-right">0.033800</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2CO</td>
|
|
<td class="org-right">-22.917424</td>
|
|
<td class="org-right">0.000211</td>
|
|
<td class="org-right">0.587787</td>
|
|
<td class="org-right">0.000211</td>
|
|
<td class="org-right">0.596700</td>
|
|
<td class="org-right">-5.593292</td>
|
|
<td class="org-right">0.132435</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O</td>
|
|
<td class="org-right">-17.256113</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.358639</td>
|
|
<td class="org-right">0.000011</td>
|
|
<td class="org-right">0.371900</td>
|
|
<td class="org-right">-8.321241</td>
|
|
<td class="org-right">0.006951</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2O2</td>
|
|
<td class="org-right">-33.206043</td>
|
|
<td class="org-right">0.000566</td>
|
|
<td class="org-right">0.410928</td>
|
|
<td class="org-right">0.000566</td>
|
|
<td class="org-right">0.429400</td>
|
|
<td class="org-right">-11.591315</td>
|
|
<td class="org-right">0.355078</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H2S</td>
|
|
<td class="org-right">-11.416822</td>
|
|
<td class="org-right">0.000036</td>
|
|
<td class="org-right">0.288308</td>
|
|
<td class="org-right">0.000036</td>
|
|
<td class="org-right">0.292000</td>
|
|
<td class="org-right">-2.316961</td>
|
|
<td class="org-right">0.022567</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3COH</td>
|
|
<td class="org-right">-24.126733</td>
|
|
<td class="org-right">0.000210</td>
|
|
<td class="org-right">0.797264</td>
|
|
<td class="org-right">0.000210</td>
|
|
<td class="org-right">0.818700</td>
|
|
<td class="org-right">-13.451386</td>
|
|
<td class="org-right">0.131821</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">H3CSH</td>
|
|
<td class="org-right">-18.303106</td>
|
|
<td class="org-right">0.000888</td>
|
|
<td class="org-right">0.742596</td>
|
|
<td class="org-right">0.000888</td>
|
|
<td class="org-right">0.757000</td>
|
|
<td class="org-right">-9.038560</td>
|
|
<td class="org-right">0.557191</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCN</td>
|
|
<td class="org-right">-16.220238</td>
|
|
<td class="org-right">0.000114</td>
|
|
<td class="org-right">0.489715</td>
|
|
<td class="org-right">0.000114</td>
|
|
<td class="org-right">0.496900</td>
|
|
<td class="org-right">-4.508747</td>
|
|
<td class="org-right">0.071423</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCO</td>
|
|
<td class="org-right">-22.265628</td>
|
|
<td class="org-right">0.000503</td>
|
|
<td class="org-right">0.435907</td>
|
|
<td class="org-right">0.000503</td>
|
|
<td class="org-right">0.444700</td>
|
|
<td class="org-right">-5.517539</td>
|
|
<td class="org-right">0.315588</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HCl</td>
|
|
<td class="org-right">-15.636332</td>
|
|
<td class="org-right">0.000018</td>
|
|
<td class="org-right">0.168747</td>
|
|
<td class="org-right">0.000019</td>
|
|
<td class="org-right">0.171000</td>
|
|
<td class="org-right">-1.413491</td>
|
|
<td class="org-right">0.011743</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HF</td>
|
|
<td class="org-right">-24.902433</td>
|
|
<td class="org-right">0.000009</td>
|
|
<td class="org-right">0.216362</td>
|
|
<td class="org-right">0.000010</td>
|
|
<td class="org-right">0.226100</td>
|
|
<td class="org-right">-6.110912</td>
|
|
<td class="org-right">0.006124</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">HOCl</td>
|
|
<td class="org-right">-31.621625</td>
|
|
<td class="org-right">0.000224</td>
|
|
<td class="org-right">0.256399</td>
|
|
<td class="org-right">0.000224</td>
|
|
<td class="org-right">0.264700</td>
|
|
<td class="org-right">-5.208797</td>
|
|
<td class="org-right">0.140532</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Li2</td>
|
|
<td class="org-right">-0.431443</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.038829</td>
|
|
<td class="org-right">0.000004</td>
|
|
<td class="org-right">0.038900</td>
|
|
<td class="org-right">-0.044823</td>
|
|
<td class="org-right">0.002472</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiF</td>
|
|
<td class="org-right">-24.599582</td>
|
|
<td class="org-right">0.000001</td>
|
|
<td class="org-right">0.217120</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.222000</td>
|
|
<td class="org-right">-3.062355</td>
|
|
<td class="org-right">0.001982</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">LiH</td>
|
|
<td class="org-right">-0.787778</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.091555</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.092430</td>
|
|
<td class="org-right">-0.549078</td>
|
|
<td class="org-right">0.002108</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2</td>
|
|
<td class="org-right">-19.952215</td>
|
|
<td class="org-right">0.000053</td>
|
|
<td class="org-right">0.355328</td>
|
|
<td class="org-right">0.000053</td>
|
|
<td class="org-right">0.364600</td>
|
|
<td class="org-right">-5.818524</td>
|
|
<td class="org-right">0.033494</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">N2H4</td>
|
|
<td class="org-right">-22.265086</td>
|
|
<td class="org-right">0.002365</td>
|
|
<td class="org-right">0.668535</td>
|
|
<td class="org-right">0.002365</td>
|
|
<td class="org-right">0.699600</td>
|
|
<td class="org-right">-19.493818</td>
|
|
<td class="org-right">1.484256</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH</td>
|
|
<td class="org-right">-10.426353</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.127994</td>
|
|
<td class="org-right">0.000005</td>
|
|
<td class="org-right">0.133500</td>
|
|
<td class="org-right">-3.455183</td>
|
|
<td class="org-right">0.003041</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH2</td>
|
|
<td class="org-right">-11.080314</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.282038</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.290400</td>
|
|
<td class="org-right">-5.247264</td>
|
|
<td class="org-right">0.008675</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NH3</td>
|
|
<td class="org-right">-11.759748</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.461556</td>
|
|
<td class="org-right">0.000007</td>
|
|
<td class="org-right">0.475500</td>
|
|
<td class="org-right">-8.749893</td>
|
|
<td class="org-right">0.004378</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NO</td>
|
|
<td class="org-right">-25.932141</td>
|
|
<td class="org-right">0.000214</td>
|
|
<td class="org-right">0.236056</td>
|
|
<td class="org-right">0.000214</td>
|
|
<td class="org-right">0.244500</td>
|
|
<td class="org-right">-5.298782</td>
|
|
<td class="org-right">0.134282</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Na2</td>
|
|
<td class="org-right">-0.390671</td>
|
|
<td class="org-right">0.000016</td>
|
|
<td class="org-right">0.026711</td>
|
|
<td class="org-right">0.000016</td>
|
|
<td class="org-right">0.026800</td>
|
|
<td class="org-right">-0.055830</td>
|
|
<td class="org-right">0.010216</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">NaCl</td>
|
|
<td class="org-right">-15.303431</td>
|
|
<td class="org-right">0.000049</td>
|
|
<td class="org-right">0.153783</td>
|
|
<td class="org-right">0.000049</td>
|
|
<td class="org-right">0.157400</td>
|
|
<td class="org-right">-2.269973</td>
|
|
<td class="org-right">0.030858</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">O2</td>
|
|
<td class="org-right">-31.982234</td>
|
|
<td class="org-right">0.000316</td>
|
|
<td class="org-right">0.186951</td>
|
|
<td class="org-right">0.000316</td>
|
|
<td class="org-right">0.192400</td>
|
|
<td class="org-right">-3.419459</td>
|
|
<td class="org-right">0.198515</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">OH</td>
|
|
<td class="org-right">-16.562097</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.164539</td>
|
|
<td class="org-right">0.000014</td>
|
|
<td class="org-right">0.170200</td>
|
|
<td class="org-right">-3.552177</td>
|
|
<td class="org-right">0.008780</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">P2</td>
|
|
<td class="org-right">-13.130791</td>
|
|
<td class="org-right">0.000179</td>
|
|
<td class="org-right">0.178662</td>
|
|
<td class="org-right">0.000179</td>
|
|
<td class="org-right">0.186000</td>
|
|
<td class="org-right">-4.604850</td>
|
|
<td class="org-right">0.112434</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH2</td>
|
|
<td class="org-right">-7.718213</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.242316</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.244000</td>
|
|
<td class="org-right">-1.056595</td>
|
|
<td class="org-right">0.016381</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">PH3</td>
|
|
<td class="org-right">-8.356876</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.381064</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.389000</td>
|
|
<td class="org-right">-4.980126</td>
|
|
<td class="org-right">0.001736</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">S2</td>
|
|
<td class="org-right">-20.417704</td>
|
|
<td class="org-right">0.000461</td>
|
|
<td class="org-right">0.160340</td>
|
|
<td class="org-right">0.000461</td>
|
|
<td class="org-right">0.164000</td>
|
|
<td class="org-right">-2.296869</td>
|
|
<td class="org-right">0.289383</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO</td>
|
|
<td class="org-right">-26.223097</td>
|
|
<td class="org-right">0.000334</td>
|
|
<td class="org-right">0.196773</td>
|
|
<td class="org-right">0.000334</td>
|
|
<td class="org-right">0.200700</td>
|
|
<td class="org-right">-2.464276</td>
|
|
<td class="org-right">0.209887</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SO2</td>
|
|
<td class="org-right">-42.324964</td>
|
|
<td class="org-right">0.005165</td>
|
|
<td class="org-right">0.400998</td>
|
|
<td class="org-right">0.005165</td>
|
|
<td class="org-right">0.414400</td>
|
|
<td class="org-right">-8.409757</td>
|
|
<td class="org-right">3.241071</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2</td>
|
|
<td class="org-right">-7.650009</td>
|
|
<td class="org-right">0.000173</td>
|
|
<td class="org-right">0.116131</td>
|
|
<td class="org-right">0.000173</td>
|
|
<td class="org-right">0.121000</td>
|
|
<td class="org-right">-3.055403</td>
|
|
<td class="org-right">0.108497</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Si2H6</td>
|
|
<td class="org-right">-11.392075</td>
|
|
<td class="org-right">0.006207</td>
|
|
<td class="org-right">0.858701</td>
|
|
<td class="org-right">0.006207</td>
|
|
<td class="org-right">0.849000</td>
|
|
<td class="org-right">6.087500</td>
|
|
<td class="org-right">3.894679</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>1A1</sub></td>
|
|
<td class="org-right">-5.011004</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.244233</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.243000</td>
|
|
<td class="org-right">0.773601</td>
|
|
<td class="org-right">0.001672</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH2<sub>3B1</sub></td>
|
|
<td class="org-right">-4.978375</td>
|
|
<td class="org-right">0.000002</td>
|
|
<td class="org-right">0.211604</td>
|
|
<td class="org-right">0.000003</td>
|
|
<td class="org-right">0.210000</td>
|
|
<td class="org-right">1.006802</td>
|
|
<td class="org-right">0.001850</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH3</td>
|
|
<td class="org-right">-5.629378</td>
|
|
<td class="org-right">0.000037</td>
|
|
<td class="org-right">0.362691</td>
|
|
<td class="org-right">0.000037</td>
|
|
<td class="org-right">0.363000</td>
|
|
<td class="org-right">-0.194032</td>
|
|
<td class="org-right">0.022952</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiH4</td>
|
|
<td class="org-right">-6.283377</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.516774</td>
|
|
<td class="org-right">0.000026</td>
|
|
<td class="org-right">0.515000</td>
|
|
<td class="org-right">1.113385</td>
|
|
<td class="org-right">0.016341</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">SiO</td>
|
|
<td class="org-right">-19.966280</td>
|
|
<td class="org-right">0.000114</td>
|
|
<td class="org-right">0.301700</td>
|
|
<td class="org-right">0.000114</td>
|
|
<td class="org-right">0.306700</td>
|
|
<td class="org-right">-3.137770</td>
|
|
<td class="org-right">0.071685</td>
|
|
</tr>
|
|
</tbody>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"> </td>
|
|
<td class="org-right">4.51</td>
|
|
<td class="org-right">0.78</td>
|
|
<td class="org-right">-4.18</td>
|
|
<td class="org-right">4.19</td>
|
|
<td class="org-right">0.20</td>
|
|
<td class="org-right"> </td>
|
|
<td class="org-right"> </td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
</li>
|
|
</ol>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0c984bf" class="outline-3">
|
|
<h3 id="org0c984bf"><span class="section-number-3">2.8</span> Python code to export Data in csv format</h3>
|
|
<div class="outline-text-3" id="text-2-8">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a020f0;">for</span> basis <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'dz'</span>, <span style="color: #8b2252;">'tz'</span>, <span style="color: #8b2252;">'qz'</span>]:
|
|
<span style="color: #a020f0;">for</span> method <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'ccsdt'</span>,<span style="color: #8b2252;">'pbe'</span>,<span style="color: #8b2252;">'pbe0'</span>,<span style="color: #8b2252;">'blyp'</span>,<span style="color: #8b2252;">'b3lyp'</span>]:
|
|
<span style="color: #a0522d;">name</span> = basis+<span style="color: #8b2252;">'-'</span>+method
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">":var "</span>+name.replace(<span style="color: #8b2252;">'-'</span>,<span style="color: #8b2252;">'_'</span>).replace(<span style="color: #8b2252;">'.'</span>,<span style="color: #8b2252;">''</span>)+<span style="color: #8b2252;">"="</span>+name)
|
|
|
|
<span style="color: #a020f0;">for</span> method <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'cipsi'</span>, <span style="color: #8b2252;">'dmc'</span>]:
|
|
<span style="color: #a020f0;">for</span> mu <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'0.00'</span>, <span style="color: #8b2252;">'0.25'</span>, <span style="color: #8b2252;">'0.50'</span>]:
|
|
<span style="color: #a0522d;">name</span> = basis+<span style="color: #8b2252;">'-'</span>+method+<span style="color: #8b2252;">'-'</span>+mu
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">":var "</span>+name.replace(<span style="color: #8b2252;">'-'</span>,<span style="color: #8b2252;">'_'</span>).replace(<span style="color: #8b2252;">'.'</span>,<span style="color: #8b2252;">''</span>)+<span style="color: #8b2252;">"="</span>+name)
|
|
<span style="color: #a020f0;">if</span> basis == <span style="color: #8b2252;">'dz'</span>:
|
|
<span style="color: #a020f0;">for</span> method <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'cipsi'</span>, <span style="color: #8b2252;">'dmc'</span>]:
|
|
<span style="color: #a020f0;">for</span> mu <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'1.00'</span>, <span style="color: #8b2252;">'2.00'</span>, <span style="color: #8b2252;">'5.00'</span>, <span style="color: #8b2252;">'inf'</span>]:
|
|
<span style="color: #a0522d;">name</span> = basis+<span style="color: #8b2252;">'-'</span>+method+<span style="color: #8b2252;">'-'</span>+mu
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">":var "</span>+name.replace(<span style="color: #8b2252;">'-'</span>,<span style="color: #8b2252;">'_'</span>).replace(<span style="color: #8b2252;">'.'</span>,<span style="color: #8b2252;">''</span>)+<span style="color: #8b2252;">"="</span>+name)
|
|
<span style="color: #a020f0;">elif</span> basis == <span style="color: #8b2252;">'tz'</span>:
|
|
<span style="color: #a020f0;">for</span> method <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'cipsi'</span>, <span style="color: #8b2252;">'dmc'</span>]:
|
|
<span style="color: #a020f0;">for</span> mu <span style="color: #a020f0;">in</span> [<span style="color: #8b2252;">'1.00'</span>]:
|
|
<span style="color: #a0522d;">name</span> = basis+<span style="color: #8b2252;">'-'</span>+method+<span style="color: #8b2252;">'-'</span>+mu
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">":var "</span>+name.replace(<span style="color: #8b2252;">'-'</span>,<span style="color: #8b2252;">'_'</span>).replace(<span style="color: #8b2252;">'.'</span>,<span style="color: #8b2252;">''</span>)+<span style="color: #8b2252;">"="</span>+name)
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-python">
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"Basis,Method,Mu,Molecule,TotalEnergy,TotalEnergyErr,AtomizationEnergy,AtomizationEnergyErr,Ndet"</span>)
|
|
|
|
<span style="color: #a020f0;">def</span> <span style="color: #0000ff;">print_data</span>(x,basis,method,mu):
|
|
<span style="color: #a0522d;">ndet</span> = <span style="color: #8b2252;">","</span>
|
|
<span style="color: #a020f0;">if</span> mu <span style="color: #a020f0;">is</span> <span style="color: #008b8b;">None</span>:
|
|
<span style="color: #a0522d;">mu</span> = <span style="color: #8b2252;">""</span>
|
|
<span style="color: #a020f0;">if</span> <span style="color: #483d8b;">len</span>(x[0]) == 5:
|
|
<span style="color: #a020f0;">for</span> line <span style="color: #a020f0;">in</span> x[2:]:
|
|
<span style="color: #a020f0;">if</span> line[0] != <span style="color: #8b2252;">""</span>:
|
|
<span style="color: #a020f0;">if</span> mu == <span style="color: #8b2252;">"opt"</span>:
|
|
<span style="color: #a0522d;">ndet</span> = <span style="color: #8b2252;">""</span>
|
|
<span style="color: #a020f0;">elif</span> mu <span style="color: #a020f0;">is</span> <span style="color: #a020f0;">not</span> <span style="color: #8b2252;">""</span>:
|
|
<span style="color: #a0522d;">ndet</span> = line[-1]
|
|
<span style="color: #a0522d;">line</span> = [ line[0], line[1], <span style="color: #8b2252;">""</span>, line[2], <span style="color: #8b2252;">""</span>]
|
|
<span style="color: #a0522d;">line</span> = <span style="color: #8b2252;">","</span>.join([<span style="color: #483d8b;">str</span>(x) <span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> line[:5]])
|
|
<span style="color: #a020f0;">print</span> (f<span style="color: #8b2252;">"{basis},{method},{mu},{line},{ndet}"</span>)
|
|
<span style="color: #a020f0;">else</span>:
|
|
<span style="color: #a020f0;">for</span> line <span style="color: #a020f0;">in</span> x[2:]:
|
|
<span style="color: #a020f0;">if</span> line[0] != <span style="color: #8b2252;">""</span>:
|
|
<span style="color: #a020f0;">if</span> mu == <span style="color: #8b2252;">"opt"</span>:
|
|
<span style="color: #a0522d;">ndet</span> = <span style="color: #8b2252;">""</span>
|
|
<span style="color: #a020f0;">elif</span> mu <span style="color: #a020f0;">is</span> <span style="color: #a020f0;">not</span> <span style="color: #8b2252;">""</span>:
|
|
<span style="color: #a0522d;">ndet</span> = line[-1]
|
|
<span style="color: #a0522d;">line</span> = <span style="color: #8b2252;">","</span>.join([<span style="color: #483d8b;">str</span>(x) <span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> line[:5]])
|
|
<span style="color: #a020f0;">print</span> (f<span style="color: #8b2252;">"{basis},{method},{mu},{line},{ndet}"</span>)
|
|
|
|
<span style="color: #a0522d;">data</span> = [ (dz_ccsdt,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CCSD(T)"</span>,<span style="color: #008b8b;">None</span>),
|
|
(dz_pbe,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"PBE"</span>,<span style="color: #008b8b;">None</span>),
|
|
(dz_pbe0,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"PBE0"</span>,<span style="color: #008b8b;">None</span>),
|
|
(dz_blyp,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"BLYP"</span>,<span style="color: #008b8b;">None</span>),
|
|
(dz_b3lyp,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"B3LYP"</span>,<span style="color: #008b8b;">None</span>),
|
|
(dz_cipsi_000,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.00"</span>),
|
|
(dz_cipsi_025,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.25"</span>),
|
|
(dz_cipsi_050,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.50"</span>),
|
|
(dz_cipsi_100,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"1.00"</span>),
|
|
(dz_cipsi_200,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"2.00"</span>),
|
|
(dz_cipsi_500,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"5.00"</span>),
|
|
(dz_cipsi_inf,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"inf"</span>),
|
|
(tz_cipsi_inf,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"inf"</span>),
|
|
(qz_cipsi_inf,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"inf"</span>),
|
|
(dz_dmc_000,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.00"</span>),
|
|
(dz_dmc_025,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.25"</span>),
|
|
(dz_dmc_050,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.50"</span>),
|
|
(dz_dmc_100,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"1.00"</span>),
|
|
(dz_dmc_200,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"2.00"</span>),
|
|
(dz_dmc_500,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"5.00"</span>),
|
|
(dz_dmc_inf,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"inf"</span>),
|
|
(dz_dmc_opt,<span style="color: #8b2252;">"VDZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"opt"</span>),
|
|
(tz_ccsdt,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"CCSD(T)"</span>,<span style="color: #008b8b;">None</span>),
|
|
(tz_pbe,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"PBE"</span>,<span style="color: #008b8b;">None</span>),
|
|
(tz_pbe0,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"PBE0"</span>,<span style="color: #008b8b;">None</span>),
|
|
(tz_blyp,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"BLYP"</span>,<span style="color: #008b8b;">None</span>),
|
|
(tz_b3lyp,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"B3LYP"</span>,<span style="color: #008b8b;">None</span>),
|
|
(tz_cipsi_000,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.00"</span>),
|
|
(tz_cipsi_025,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.25"</span>),
|
|
(tz_cipsi_050,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.50"</span>),
|
|
(tz_dmc_000,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.00"</span>),
|
|
(tz_dmc_025,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.25"</span>),
|
|
(tz_dmc_050,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.50"</span>),
|
|
(tz_cipsi_100,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"1.00"</span>),
|
|
(tz_dmc_100,<span style="color: #8b2252;">"VTZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"1.00"</span>),
|
|
(qz_ccsdt,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"CCSD(T)"</span>,<span style="color: #008b8b;">None</span>),
|
|
(qz_pbe,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"PBE"</span>,<span style="color: #008b8b;">None</span>),
|
|
(qz_pbe0,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"PBE0"</span>,<span style="color: #008b8b;">None</span>),
|
|
(qz_blyp,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"BLYP"</span>,<span style="color: #008b8b;">None</span>),
|
|
(qz_b3lyp,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"B3LYP"</span>,<span style="color: #008b8b;">None</span>),
|
|
(qz_cipsi_000,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.00"</span>),
|
|
(qz_cipsi_025,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.25"</span>),
|
|
(qz_cipsi_050,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"CIPSI"</span>,<span style="color: #8b2252;">"0.50"</span>),
|
|
(qz_dmc_000,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.00"</span>),
|
|
(qz_dmc_025,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.25"</span>),
|
|
(qz_dmc_050,<span style="color: #8b2252;">"VQZ-BFD"</span>,<span style="color: #8b2252;">"DMC"</span>,<span style="color: #8b2252;">"0.50"</span>),
|
|
]
|
|
|
|
<span style="color: #b22222;"># </span><span style="color: #b22222;">Extract reference data from a random data table</span>
|
|
<span style="color: #a0522d;">ref</span> = [ [ x[0], <span style="color: #8b2252;">" "</span>, <span style="color: #8b2252;">" "</span>, x[5] ] <span style="color: #a020f0;">for</span> x <span style="color: #a020f0;">in</span> qz_dmc_000 <span style="color: #a020f0;">if</span> x[5] != <span style="color: #8b2252;">""</span>]
|
|
print_data(ref, <span style="color: #8b2252;">""</span>, <span style="color: #8b2252;">"Reference"</span>, <span style="color: #8b2252;">""</span>)
|
|
|
|
<span style="color: #a020f0;">for</span> name, basis, method, mu <span style="color: #a020f0;">in</span> data:
|
|
print_data(name, basis, method, mu)
|
|
</pre>
|
|
</div>
|
|
<p>
|
|
<a href="rsdft.csv">rsdft.csv</a>
|
|
</p>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org2e12f49" class="outline-2">
|
|
<h2 id="org2e12f49"><span class="section-number-2">3</span> Data for plots</h2>
|
|
<div class="outline-text-2" id="text-3">
|
|
</div>
|
|
<div id="outline-container-orgd890286" class="outline-3">
|
|
<h3 id="orgd890286"><span class="section-number-3">3.1</span> Initialize R packages</h3>
|
|
<div class="outline-text-3" id="text-3-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">to_kcal <span style="color: #008b8b;"><-</span> 627.502164882
|
|
<span style="color: #008b8b;">library</span>(ggplot2)
|
|
<span style="color: #008b8b;">library</span>(latex2exp)
|
|
<span style="color: #008b8b;">library</span>(extrafont)
|
|
<span style="color: #008b8b;">library</span>(RColorBrewer)
|
|
loadfonts()
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgaa72498" class="outline-3">
|
|
<h3 id="orgaa72498"><span class="section-number-3">3.2</span> Read csv</h3>
|
|
<div class="outline-text-3" id="text-3-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">mad = <span style="color: #a020f0;">function</span>(x) { mean(abs(x)) }
|
|
raw_data <span style="color: #008b8b;"><-</span> read.csv(<span style="color: #8b2252;">"rsdft.csv"</span>)
|
|
ref <span style="color: #008b8b;"><-</span> subset(raw_data, Method == <span style="color: #8b2252;">"Reference"</span>)[c(<span style="color: #8b2252;">"Molecule"</span>,<span style="color: #8b2252;">"AtomizationEnergy"</span>)]
|
|
|
|
tmp <span style="color: #008b8b;"><-</span> subset(raw_data, (Method == <span style="color: #8b2252;">"DMC"</span> & Basis == <span style="color: #8b2252;">"VTZ-BFD"</span> & AtomizationEnergy != 0.))[c(<span style="color: #8b2252;">"Molecule"</span>,<span style="color: #8b2252;">"AtomizationEnergy"</span>)]
|
|
|
|
get_ref = <span style="color: #a020f0;">function</span>(name) {
|
|
l <span style="color: #008b8b;"><-</span> subset(ref,(Molecule == name))$<span style="color: #8b2252;">"AtomizationEnergy"</span>
|
|
ifelse( length(l) == 0, 0.,l[1])
|
|
}
|
|
raw_data$ref <span style="color: #008b8b;"><-</span> sapply(raw_data$<span style="color: #8b2252;">"Molecule"</span>, get_ref)
|
|
raw_data$ae.diff <span style="color: #008b8b;"><-</span> (raw_data$<span style="color: #8b2252;">"AtomizationEnergy"</span> - raw_data$ref) * to_kcal
|
|
summary(raw_data)
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
<pre class="example">
|
|
|
|
Error in read.table(file = file, header = header, sep = sep, quote = quote, :
|
|
more columns than column names
|
|
|
|
Basis Method Mu Molecule TotalEnergy
|
|
: 55 CIPSI :1071 :1060 BeH : 47 Min. :-48.5039
|
|
VDZ-BFD:1340 DMC :1005 0.00 : 402 C2H2 : 47 1st Qu.:-22.4809
|
|
VQZ-BFD: 804 B3LYP : 201 0.25 : 402 C2H4 : 47 Median :-14.9413
|
|
VTZ-BFD: 937 BLYP : 201 0.50 : 402 C2H6 : 47 Mean :-15.5174
|
|
CCSD(T): 201 1.00 : 268 CH : 47 3rd Qu.: -6.7063
|
|
PBE : 201 inf : 267 CH2_1A1: 47 Max. : -0.1742
|
|
(Other): 256 (Other): 335 (Other):2854 NA's :55
|
|
TotalEnergyErr AtomizationEnergy AtomizationEnergyErr Ndet
|
|
Min. :0.0000 Min. :0.0000 Min. :-75.1781 Min. : 0
|
|
1st Qu.:0.0002 1st Qu.:0.1387 1st Qu.: -2.3366 1st Qu.: 23
|
|
Median :0.0007 Median :0.2681 Median : 0.0002 Median : 394
|
|
Mean :0.1276 Mean :0.3251 Mean : -2.7038 Mean : 1176081
|
|
3rd Qu.:0.2046 3rd Qu.:0.4619 3rd Qu.: 0.0006 3rd Qu.: 41778
|
|
Max. :1.1423 Max. :1.1520 Max. : 21.7947 Max. :19555662
|
|
NA's :1216 NA's :381 NA's :1252 NA's :1165
|
|
ref ae.diff
|
|
Min. :0.00000 Min. :-70.6994
|
|
1st Qu.:0.09243 1st Qu.: -5.9057
|
|
Median :0.24300 Median : -0.3853
|
|
Mean :0.29081 Mean : -3.7199
|
|
3rd Qu.:0.42940 3rd Qu.: 0.0000
|
|
Max. :1.13690 Max. : 12.6322
|
|
NA's :381
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0dc507f" class="outline-3">
|
|
<h3 id="org0dc507f"><span class="section-number-3">3.3</span> Figure 2 (H<sub>2</sub>O)</h3>
|
|
<div class="outline-text-3" id="text-3-3">
|
|
<table id="org6eb881c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<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" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-right">\(\mu\)</th>
|
|
<th scope="col" class="org-right"> </th>
|
|
<th scope="col" class="org-right">N<sub>det</sub></th>
|
|
<th scope="col" class="org-right">E(DMC,srPBE,DZ)</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,srPBE,TZ)</th>
|
|
<th scope="col" class="org-right">Error</th>
|
|
<th scope="col" class="org-right">E(DMC,srLDA,DZ)</th>
|
|
<th scope="col" class="org-right">Error</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-right">0.00</td>
|
|
<td class="org-right">0.0000000000</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">23</td>
|
|
<td class="org-right">-17.2567442368</td>
|
|
<td class="org-right">0.0000674814</td>
|
|
<td class="org-right">-17.253051</td>
|
|
<td class="org-right">0.0001360408</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.20</td>
|
|
<td class="org-right">0.1666666700</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">23</td>
|
|
<td class="org-right">-17.2567293499</td>
|
|
<td class="org-right">0.0000806448</td>
|
|
<td class="org-right">-17.253258</td>
|
|
<td class="org-right">0.0002422793</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.50</td>
|
|
<td class="org-right">0.3333333300</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">1699</td>
|
|
<td class="org-right">-17.2577489156</td>
|
|
<td class="org-right">0.0001590032</td>
|
|
<td class="org-right">-17.253631</td>
|
|
<td class="org-right">0.0003054387</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.75</td>
|
|
<td class="org-right">0.4285714300</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">13362</td>
|
|
<td class="org-right">-17.2583975528</td>
|
|
<td class="org-right">0.0002828675</td>
|
|
<td class="org-right">-17.254931</td>
|
|
<td class="org-right">0.0003102050</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">1.00</td>
|
|
<td class="org-right">0.5000000000</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">25673</td>
|
|
<td class="org-right">-17.2609826285</td>
|
|
<td class="org-right">0.0002158278</td>
|
|
<td class="org-right">-17.256066</td>
|
|
<td class="org-right">0.0002854243</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">1.75</td>
|
|
<td class="org-right">0.6363636400</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">207475</td>
|
|
<td class="org-right">-17.2635480054</td>
|
|
<td class="org-right">0.0001864936</td>
|
|
<td class="org-right">-17.259109</td>
|
|
<td class="org-right">0.0003141832</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.50</td>
|
|
<td class="org-right">0.7142857100</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">858123</td>
|
|
<td class="org-right">-17.2643468817</td>
|
|
<td class="org-right">0.0003484087</td>
|
|
<td class="org-right">-17.259352</td>
|
|
<td class="org-right">0.0003585575</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">3.80</td>
|
|
<td class="org-right">0.7916666700</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">1621513</td>
|
|
<td class="org-right">-17.2636697373</td>
|
|
<td class="org-right">0.0002950991</td>
|
|
<td class="org-right">-17.258380</td>
|
|
<td class="org-right">0.0003634440</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">5.70</td>
|
|
<td class="org-right">0.8507462700</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">1629655</td>
|
|
<td class="org-right">-17.2631675892</td>
|
|
<td class="org-right">0.0003358884</td>
|
|
<td class="org-right">-17.257471</td>
|
|
<td class="org-right">0.0003785489</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">8.50</td>
|
|
<td class="org-right">0.8947368400</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">1643301</td>
|
|
<td class="org-right">-17.2632963114</td>
|
|
<td class="org-right">0.0003799317</td>
|
|
<td class="org-right">-17.256792</td>
|
|
<td class="org-right">0.0003731954</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">inf</td>
|
|
<td class="org-right">1.0000000000</td>
|
|
<td class="org-right">255971</td>
|
|
<td class="org-right">-17.257373</td>
|
|
<td class="org-right">0.0003928008</td>
|
|
<td class="org-right">1631982</td>
|
|
<td class="org-right">-17.2638832283</td>
|
|
<td class="org-right">0.0002702253</td>
|
|
<td class="org-right">-17.257373</td>
|
|
<td class="org-right">0.0003928008</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">vdz = data[<span style="color: #8b2252;">"X"</span>]
|
|
vdz$<span style="color: #8b2252;">"E"</span> = data$<span style="color: #8b2252;">"E.DMC.srPBE.DZ."</span>
|
|
vdz$<span style="color: #8b2252;">"E.lo"</span> = data$<span style="color: #8b2252;">"E.DMC.srPBE.DZ."</span> - data$<span style="color: #8b2252;">"Error"</span>
|
|
vdz$<span style="color: #8b2252;">"E.hi"</span> = data$<span style="color: #8b2252;">"E.DMC.srPBE.DZ."</span> + data$<span style="color: #8b2252;">"Error"</span>
|
|
vdz$Basis = <span style="color: #8b2252;">"VDZ-BFD, srPBE"</span>
|
|
vdz.spline_int <span style="color: #008b8b;"><-</span> as.data.frame(spline(vdz$X, vdz$E, n=101, method=<span style="color: #8b2252;">"natural"</span>))
|
|
vdz.spline_int$<span style="color: #8b2252;">"E.hi"</span> <span style="color: #008b8b;"><-</span> as.data.frame(spline(vdz$X, vdz$E.hi, n=101, method=<span style="color: #8b2252;">"natural"</span>))$y
|
|
vdz.spline_int$<span style="color: #8b2252;">"E.lo"</span> <span style="color: #008b8b;"><-</span> as.data.frame(spline(vdz$X, vdz$E.lo, n=101, method=<span style="color: #8b2252;">"natural"</span>))$y
|
|
vdz.spline_int$X <span style="color: #008b8b;"><-</span> vdz.spline_int$x
|
|
vdz.spline_int$E <span style="color: #008b8b;"><-</span> vdz.spline_int$y
|
|
vdz.spline_int$Basis <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"VDZ-BFD, srPBE"</span>
|
|
|
|
vtz = data[<span style="color: #8b2252;">"X"</span>]
|
|
vtz$<span style="color: #8b2252;">"E"</span> = data$<span style="color: #8b2252;">"E.DMC.srPBE.TZ."</span>
|
|
vtz$<span style="color: #8b2252;">"E.lo"</span> = data$<span style="color: #8b2252;">"E.DMC.srPBE.TZ."</span> - data$<span style="color: #8b2252;">"Error.1"</span>
|
|
vtz$<span style="color: #8b2252;">"E.hi"</span> = data$<span style="color: #8b2252;">"E.DMC.srPBE.TZ."</span> + data$<span style="color: #8b2252;">"Error.1"</span>
|
|
vtz$Basis = <span style="color: #8b2252;">"VTZ-BFD, srPBE"</span>
|
|
vtz.spline_int <span style="color: #008b8b;"><-</span> as.data.frame(spline(vtz$X, vtz$E, n=101, method=<span style="color: #8b2252;">"natural"</span>))
|
|
vtz.spline_int$<span style="color: #8b2252;">"E.hi"</span> <span style="color: #008b8b;"><-</span> as.data.frame(spline(vtz$X, vtz$E.hi, n=101, method=<span style="color: #8b2252;">"natural"</span>))$y
|
|
vtz.spline_int$<span style="color: #8b2252;">"E.lo"</span> <span style="color: #008b8b;"><-</span> as.data.frame(spline(vtz$X, vtz$E.lo, n=101, method=<span style="color: #8b2252;">"natural"</span>))$y
|
|
vtz.spline_int$X <span style="color: #008b8b;"><-</span> vtz.spline_int$x
|
|
vtz.spline_int$E <span style="color: #008b8b;"><-</span> vtz.spline_int$y
|
|
vtz.spline_int$Basis <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"VTZ-BFD, srPBE"</span>
|
|
|
|
lda = data[<span style="color: #8b2252;">"X"</span>]
|
|
lda$<span style="color: #8b2252;">"E"</span> = data$<span style="color: #8b2252;">"E.DMC.srLDA.DZ."</span>
|
|
lda$<span style="color: #8b2252;">"E.lo"</span> = data$<span style="color: #8b2252;">"E.DMC.srLDA.DZ."</span> - data$<span style="color: #8b2252;">"Error.2"</span>
|
|
lda$<span style="color: #8b2252;">"E.hi"</span> = data$<span style="color: #8b2252;">"E.DMC.srLDA.DZ."</span> + data$<span style="color: #8b2252;">"Error.2"</span>
|
|
lda$Basis = <span style="color: #8b2252;">"VDZ-BFD, srLDA"</span>
|
|
lda.spline_int <span style="color: #008b8b;"><-</span> as.data.frame(spline(lda$X, lda$E, n=101, method=<span style="color: #8b2252;">"natural"</span>))
|
|
lda.spline_int$E.hi <span style="color: #008b8b;"><-</span> as.data.frame(spline(lda$X, lda$E.hi, n=101, method=<span style="color: #8b2252;">"natural"</span>))$y
|
|
lda.spline_int$E.lo <span style="color: #008b8b;"><-</span> as.data.frame(spline(lda$X, lda$E.lo, n=101, method=<span style="color: #8b2252;">"natural"</span>))$y
|
|
lda.spline_int$X <span style="color: #008b8b;"><-</span> lda.spline_int$x
|
|
lda.spline_int$E <span style="color: #008b8b;"><-</span> lda.spline_int$y
|
|
lda.spline_int$Basis <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"VDZ-BFD, srLDA"</span>
|
|
|
|
d = rbind(lda,vdz,vtz)
|
|
ds = rbind(lda.spline_int,vdz.spline_int,vtz.spline_int)
|
|
|
|
breaks <span style="color: #008b8b;"><-</span> data$<span style="color: #8b2252;">"X"</span>
|
|
labels <span style="color: #008b8b;"><-</span> data$<span style="color: #8b2252;">"X..mu"</span>
|
|
labels[9] <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">""</span>
|
|
labels[11] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"$\\infty$"</span>)
|
|
|
|
p <span style="color: #008b8b;"><-</span> ggplot(ds, aes(x=X, y=E, ymin=E.lo, ymax=E.hi, fill=Basis ))
|
|
p <span style="color: #008b8b;"><-</span> p + geom_errorbar(data=d, width=0.01)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_ribbon(alpha=0.5)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_point(data=d)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_x_continuous(name=TeX(<span style="color: #8b2252;">"$\\mu$ (bohr$^{-1}$)"</span>), breaks=breaks,
|
|
labels=labels)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_y_continuous(name = <span style="color: #8b2252;">"Energy (a.u.)"</span>, breaks=seq(-17.266,-17.252,0.002))
|
|
p <span style="color: #008b8b;"><-</span> p + theme(text = element_text(size = 20, family=<span style="color: #8b2252;">"Times"</span>),
|
|
legend.position = c(.20, .20),
|
|
legend.title = element_blank())
|
|
p
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="figure">
|
|
<p><img src="file:///tmp/babel-eZHQur/figureWawPAJ.png" alt="figureWawPAJ.png" />
|
|
</p>
|
|
</div>
|
|
|
|
<p>
|
|
Export to pdf
|
|
</p>
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">pdf(<span style="color: #8b2252;">"../Manuscript/h2o-dmc.pdf"</span>, family=<span style="color: #8b2252;">"Times"</span>, width=8, height=5)
|
|
p
|
|
dev.off()
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb91623b" class="outline-3">
|
|
<h3 id="orgb91623b"><span class="section-number-3">3.4</span> Comparision with Jastrow optimized wf</h3>
|
|
<div class="outline-text-3" id="text-3-4">
|
|
<p>
|
|
Parameters of the Jastrow:
|
|
J<sub>ee</sub> = a r<sub>12</sub> / (1 + b r<sub>12</sub>)
|
|
J<sub>eN</sub> = -(p r<sub>12</sub> / (1 + p r<sub>12</sub>))<sup>2</sup>
|
|
a = 1/2 b = 0.886226925453
|
|
p<sub>H</sub> = 0.3467 p<sub>O</sub> = 1.1485 (energy minimization)
|
|
</p>
|
|
</div>
|
|
<div id="outline-container-orgab00330" class="outline-4">
|
|
<h4 id="orgab00330"><span class="section-number-4">3.4.1</span> Overlap</h4>
|
|
<div class="outline-text-4" id="text-3-4-1">
|
|
<p>
|
|
CI coefficients of the 200-determinant expansions
|
|
</p>
|
|
<table id="orgd2b7fb1" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<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">FCI</th>
|
|
<th scope="col" class="org-right">0.00</th>
|
|
<th scope="col" class="org-right">0.25</th>
|
|
<th scope="col" class="org-right">0.50</th>
|
|
<th scope="col" class="org-right">1.00</th>
|
|
<th scope="col" class="org-right">2.00</th>
|
|
<th scope="col" class="org-right">5.00</th>
|
|
<th scope="col" class="org-right">Inf</th>
|
|
<th scope="col" class="org-right">Jastrow</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-right">0.969695671413596E+00</td>
|
|
<td class="org-right">-0.999733663182885E+00</td>
|
|
<td class="org-right">0.999803185482687E+00</td>
|
|
<td class="org-right">0.998466480333810E+00</td>
|
|
<td class="org-right">0.991423566546587E+00</td>
|
|
<td class="org-right">-0.983176328418711E+00</td>
|
|
<td class="org-right">-0.978364799815062E+00</td>
|
|
<td class="org-right">-0.977083999648621E+00</td>
|
|
<td class="org-right">-0.987834420493285</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.131088747893699E-01</td>
|
|
<td class="org-right">-0.104485752583392E-01</td>
|
|
<td class="org-right">0.702605591187329E-02</td>
|
|
<td class="org-right">0.481764116832300E-03</td>
|
|
<td class="org-right">0.197796601475416E-02</td>
|
|
<td class="org-right">-0.115995416441420E-01</td>
|
|
<td class="org-right">-0.174175699292835E-01</td>
|
|
<td class="org-right">-0.187187069442464E-01</td>
|
|
<td class="org-right">0.0398512067149162</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.129943095146451E-01</td>
|
|
<td class="org-right">0.111881588726156E-01</td>
|
|
<td class="org-right">-0.682620635992935E-02</td>
|
|
<td class="org-right">-0.394859692395444E-04</td>
|
|
<td class="org-right">-0.460360454607027E-02</td>
|
|
<td class="org-right">0.116028512059575E-01</td>
|
|
<td class="org-right">0.119470509522246E-01</td>
|
|
<td class="org-right">0.112815556990736E-01</td>
|
|
<td class="org-right">0.0372688900776611</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.972971395490034E-02</td>
|
|
<td class="org-right">0.339444693124994E-04</td>
|
|
<td class="org-right">-0.524551470894519E-03</td>
|
|
<td class="org-right">0.162108938605290E-02</td>
|
|
<td class="org-right">0.905576396240185E-02</td>
|
|
<td class="org-right">-0.120366789592802E-01</td>
|
|
<td class="org-right">-0.109443755350923E-01</td>
|
|
<td class="org-right">-0.102413435601426E-01</td>
|
|
<td class="org-right">-0.00914840110514434</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.254994164831355E-01</td>
|
|
<td class="org-right">-0.662558112296814E-06</td>
|
|
<td class="org-right">-0.325871925685043E-02</td>
|
|
<td class="org-right">-0.127981617075826E-01</td>
|
|
<td class="org-right">-0.238732152878004E-01</td>
|
|
<td class="org-right">0.267668717642508E-01</td>
|
|
<td class="org-right">0.261897042425749E-01</td>
|
|
<td class="org-right">0.258111060709736E-01</td>
|
|
<td class="org-right">0.0147899718245479</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.776113893977705E-02</td>
|
|
<td class="org-right">0.406113044549076E-07</td>
|
|
<td class="org-right">0.321405689506951E-03</td>
|
|
<td class="org-right">0.221349240278494E-02</td>
|
|
<td class="org-right">0.637424496663038E-02</td>
|
|
<td class="org-right">-0.832017217471625E-02</td>
|
|
<td class="org-right">-0.833945103894633E-02</td>
|
|
<td class="org-right">-0.823118788690388E-02</td>
|
|
<td class="org-right">-0.00448409544434367</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.791111596680049E-02</td>
|
|
<td class="org-right">0.406139012502911E-02</td>
|
|
<td class="org-right">-0.380407690144383E-02</td>
|
|
<td class="org-right">0.232005581381352E-03</td>
|
|
<td class="org-right">0.167224543935827E-02</td>
|
|
<td class="org-right">0.415701677085589E-02</td>
|
|
<td class="org-right">0.967722232206246E-02</td>
|
|
<td class="org-right">0.114260691098022E-01</td>
|
|
<td class="org-right">-0.0219100779143276</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.223548469248530E-01</td>
|
|
<td class="org-right">-0.900997212273072E-05</td>
|
|
<td class="org-right">-0.137653701905013E-02</td>
|
|
<td class="org-right">-0.768011269616620E-02</td>
|
|
<td class="org-right">-0.189303982307990E-01</td>
|
|
<td class="org-right">0.233808684126943E-01</td>
|
|
<td class="org-right">0.226940248009017E-01</td>
|
|
<td class="org-right">0.220416054198727E-01</td>
|
|
<td class="org-right">0.0106547056060864</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.213136318632430E-01</td>
|
|
<td class="org-right">0.356798730587106E-04</td>
|
|
<td class="org-right">0.121313340972735E-02</td>
|
|
<td class="org-right">0.708852601886533E-02</td>
|
|
<td class="org-right">0.179282127255190E-01</td>
|
|
<td class="org-right">-0.226020976741616E-01</td>
|
|
<td class="org-right">-0.221496320991194E-01</td>
|
|
<td class="org-right">-0.215548081260746E-01</td>
|
|
<td class="org-right">-0.00867791649533285</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.104339265968529E-01</td>
|
|
<td class="org-right">-0.381378586945971E-05</td>
|
|
<td class="org-right">-0.680720627119250E-03</td>
|
|
<td class="org-right">-0.354280562855306E-02</td>
|
|
<td class="org-right">-0.855021360417255E-02</td>
|
|
<td class="org-right">0.109192108257794E-01</td>
|
|
<td class="org-right">0.109263128323151E-01</td>
|
|
<td class="org-right">0.107129480406511E-01</td>
|
|
<td class="org-right">0.00646772292524195</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.109230957664194E-01</td>
|
|
<td class="org-right">0.000000000000000E+00</td>
|
|
<td class="org-right">0.154990731041504E-02</td>
|
|
<td class="org-right">0.575045518684085E-02</td>
|
|
<td class="org-right">0.104276723431518E-01</td>
|
|
<td class="org-right">-0.118172676115185E-01</td>
|
|
<td class="org-right">-0.117965411557006E-01</td>
|
|
<td class="org-right">-0.117264585582274E-01</td>
|
|
<td class="org-right">-0.00451084697346129</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.119622959223168E-01</td>
|
|
<td class="org-right">0.000000000000000E+00</td>
|
|
<td class="org-right">-0.154597112654175E-02</td>
|
|
<td class="org-right">-0.582047449528553E-02</td>
|
|
<td class="org-right">-0.104528470247947E-01</td>
|
|
<td class="org-right">0.115216530043109E-01</td>
|
|
<td class="org-right">0.112997348171178E-01</td>
|
|
<td class="org-right">0.111777715913127E-01</td>
|
|
<td class="org-right">0.00266709426786305</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.111596566608069E-01</td>
|
|
<td class="org-right">0.000000000000000E+00</td>
|
|
<td class="org-right">-0.123160163978303E-02</td>
|
|
<td class="org-right">-0.506338617834163E-02</td>
|
|
<td class="org-right">-0.102771319446556E-01</td>
|
|
<td class="org-right">0.122860918189922E-01</td>
|
|
<td class="org-right">0.124595868248317E-01</td>
|
|
<td class="org-right">0.124186149927723E-01</td>
|
|
<td class="org-right">0.00188316068279619</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.137387345839057E-01</td>
|
|
<td class="org-right">0.251557526489271E-04</td>
|
|
<td class="org-right">0.541547288087643E-03</td>
|
|
<td class="org-right">0.468543913171561E-02</td>
|
|
<td class="org-right">0.121062750418601E-01</td>
|
|
<td class="org-right">-0.143658983289980E-01</td>
|
|
<td class="org-right">-0.136763662810240E-01</td>
|
|
<td class="org-right">-0.132405644288423E-01</td>
|
|
<td class="org-right">-0.00587566766296137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.837597151318860E-02</td>
|
|
<td class="org-right">-0.185924983476184E-04</td>
|
|
<td class="org-right">-0.136589919364892E-03</td>
|
|
<td class="org-right">0.170697957470266E-02</td>
|
|
<td class="org-right">0.688623812673380E-02</td>
|
|
<td class="org-right">-0.878512129035580E-02</td>
|
|
<td class="org-right">-0.857591371420884E-02</td>
|
|
<td class="org-right">-0.841360565915822E-02</td>
|
|
<td class="org-right">-0.00424073861683214</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.819475579262494E-02</td>
|
|
<td class="org-right">-0.697652407058172E-05</td>
|
|
<td class="org-right">-0.114503934213567E-03</td>
|
|
<td class="org-right">-0.209855881602950E-02</td>
|
|
<td class="org-right">-0.659025154465612E-02</td>
|
|
<td class="org-right">0.860291442704223E-02</td>
|
|
<td class="org-right">0.837954972419234E-02</td>
|
|
<td class="org-right">0.807001384027623E-02</td>
|
|
<td class="org-right">0.00483998227933895</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.117638587830503E-01</td>
|
|
<td class="org-right">0.000000000000000E+00</td>
|
|
<td class="org-right">-0.902419351653777E-03</td>
|
|
<td class="org-right">-0.424957197938745E-02</td>
|
|
<td class="org-right">-0.100089358347310E-01</td>
|
|
<td class="org-right">0.128380988379386E-01</td>
|
|
<td class="org-right">0.132072717146503E-01</td>
|
|
<td class="org-right">0.131690763619270E-01</td>
|
|
<td class="org-right">0.0011902937702872</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.767766868098741E-02</td>
|
|
<td class="org-right">0.170117426912358E-02</td>
|
|
<td class="org-right">-0.168130001878759E-02</td>
|
|
<td class="org-right">0.113661498850558E-03</td>
|
|
<td class="org-right">0.622385561990550E-04</td>
|
|
<td class="org-right">0.374595582961604E-02</td>
|
|
<td class="org-right">0.700862064035772E-02</td>
|
|
<td class="org-right">0.798408034695958E-02</td>
|
|
<td class="org-right">0.0212136597540112</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.129551940910544E-01</td>
|
|
<td class="org-right">0.271849191777397E-05</td>
|
|
<td class="org-right">0.510968292935075E-03</td>
|
|
<td class="org-right">0.364914627591033E-02</td>
|
|
<td class="org-right">0.102477800920206E-01</td>
|
|
<td class="org-right">-0.133380800087613E-01</td>
|
|
<td class="org-right">-0.133997384490668E-01</td>
|
|
<td class="org-right">-0.131799215685176E-01</td>
|
|
<td class="org-right">-0.00509979041824813</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.125227401017954E-01</td>
|
|
<td class="org-right">0.591847114071351E-07</td>
|
|
<td class="org-right">0.882195306080212E-03</td>
|
|
<td class="org-right">0.427732648576413E-02</td>
|
|
<td class="org-right">0.105673038016075E-01</td>
|
|
<td class="org-right">-0.138436968974184E-01</td>
|
|
<td class="org-right">-0.142154244264999E-01</td>
|
|
<td class="org-right">-0.141347712827792E-01</td>
|
|
<td class="org-right">-0.00118262117097038</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.760884001023741E-02</td>
|
|
<td class="org-right">0.353768692068465E-02</td>
|
|
<td class="org-right">-0.185634727520029E-02</td>
|
|
<td class="org-right">0.155742855893195E-04</td>
|
|
<td class="org-right">-0.332184607781808E-02</td>
|
|
<td class="org-right">0.761725298788151E-02</td>
|
|
<td class="org-right">0.730854817790189E-02</td>
|
|
<td class="org-right">0.651012561375278E-02</td>
|
|
<td class="org-right">0.0156023177401749</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.120492336549181E-01</td>
|
|
<td class="org-right">0.360402675408501E-04</td>
|
|
<td class="org-right">-0.787648868354408E-04</td>
|
|
<td class="org-right">-0.297068625464222E-02</td>
|
|
<td class="org-right">-0.104531721091251E-01</td>
|
|
<td class="org-right">0.128838659215040E-01</td>
|
|
<td class="org-right">0.120464174639767E-01</td>
|
|
<td class="org-right">0.116143989074486E-01</td>
|
|
<td class="org-right">0.00589306882171158</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.792206604529971E-02</td>
|
|
<td class="org-right">0.466216709923358E-07</td>
|
|
<td class="org-right">-0.101657998963166E-03</td>
|
|
<td class="org-right">0.987918993156439E-03</td>
|
|
<td class="org-right">0.511656772754620E-02</td>
|
|
<td class="org-right">-0.770147170718670E-02</td>
|
|
<td class="org-right">-0.772540624276975E-02</td>
|
|
<td class="org-right">-0.745136316124712E-02</td>
|
|
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|
|
<td class="org-right">0.792219136561983E-02</td>
|
|
<td class="org-right">0.466216709923814E-07</td>
|
|
<td class="org-right">-0.101657998963466E-03</td>
|
|
<td class="org-right">0.987918993156524E-03</td>
|
|
<td class="org-right">0.511656772754621E-02</td>
|
|
<td class="org-right">-0.770147170718672E-02</td>
|
|
<td class="org-right">-0.772540624276987E-02</td>
|
|
<td class="org-right">-0.745136316124725E-02</td>
|
|
<td class="org-right">-0.00656935507157794</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.825438036014358E-02</td>
|
|
<td class="org-right">-0.132946281232588E-04</td>
|
|
<td class="org-right">-0.449781023865623E-04</td>
|
|
<td class="org-right">0.141792777781042E-02</td>
|
|
<td class="org-right">0.615065036090337E-02</td>
|
|
<td class="org-right">-0.806324505648669E-02</td>
|
|
<td class="org-right">-0.758952062880000E-02</td>
|
|
<td class="org-right">-0.729831519508465E-02</td>
|
|
<td class="org-right">-0.0011321632689968</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.111406389421275E-01</td>
|
|
<td class="org-right">-0.319334678387280E-06</td>
|
|
<td class="org-right">0.575410044617288E-03</td>
|
|
<td class="org-right">0.364118653030747E-02</td>
|
|
<td class="org-right">0.922102984963639E-02</td>
|
|
<td class="org-right">-0.115765218782830E-01</td>
|
|
<td class="org-right">-0.116712353711680E-01</td>
|
|
<td class="org-right">-0.115360661567921E-01</td>
|
|
<td class="org-right">-0.00370619492695258</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.117191506351016E-01</td>
|
|
<td class="org-right">0.335268657575272E-06</td>
|
|
<td class="org-right">0.432345546872292E-03</td>
|
|
<td class="org-right">0.287209209697611E-02</td>
|
|
<td class="org-right">0.863595416545413E-02</td>
|
|
<td class="org-right">-0.119244700197806E-01</td>
|
|
<td class="org-right">-0.121174433383217E-01</td>
|
|
<td class="org-right">-0.118977844765708E-01</td>
|
|
<td class="org-right">-0.00553321381921573</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.130237881485023E-01</td>
|
|
<td class="org-right">0.887670958901716E-11</td>
|
|
<td class="org-right">0.477965048015382E-03</td>
|
|
<td class="org-right">0.695154223763791E-03</td>
|
|
<td class="org-right">-0.320990784054004E-02</td>
|
|
<td class="org-right">0.874095813726138E-02</td>
|
|
<td class="org-right">0.123707646573229E-01</td>
|
|
<td class="org-right">0.134212566010224E-01</td>
|
|
<td class="org-right">0.00955242034176507</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.819803350939498E-02</td>
|
|
<td class="org-right">-0.816886682961025E-05</td>
|
|
<td class="org-right">-0.355762961005057E-03</td>
|
|
<td class="org-right">-0.489206024101711E-03</td>
|
|
<td class="org-right">0.285165619362894E-02</td>
|
|
<td class="org-right">-0.696201665118906E-02</td>
|
|
<td class="org-right">-0.877167318687098E-02</td>
|
|
<td class="org-right">-0.913140359498426E-02</td>
|
|
<td class="org-right">-0.00632908929091892</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.747262528743041E-02</td>
|
|
<td class="org-right">0.649591327520179E-05</td>
|
|
<td class="org-right">-0.123390612778577E-04</td>
|
|
<td class="org-right">0.205049429971637E-03</td>
|
|
<td class="org-right">0.263387606767852E-02</td>
|
|
<td class="org-right">-0.584668147887199E-02</td>
|
|
<td class="org-right">-0.753823777194118E-02</td>
|
|
<td class="org-right">-0.794085224649549E-02</td>
|
|
<td class="org-right">-0.00393044614450558</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.108181443011069E-01</td>
|
|
<td class="org-right">0.204808048653619E-05</td>
|
|
<td class="org-right">0.203872752278441E-03</td>
|
|
<td class="org-right">0.704230049301680E-04</td>
|
|
<td class="org-right">-0.374896520888333E-02</td>
|
|
<td class="org-right">0.823512451981881E-02</td>
|
|
<td class="org-right">0.100648234104339E-01</td>
|
|
<td class="org-right">0.103982616505628E-01</td>
|
|
<td class="org-right">0.00571751588335349</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.851049922758990E-02</td>
|
|
<td class="org-right">0.135928348311714E-05</td>
|
|
<td class="org-right">0.170911254414815E-04</td>
|
|
<td class="org-right">0.164755157020059E-03</td>
|
|
<td class="org-right">0.241331880126487E-02</td>
|
|
<td class="org-right">-0.558705180650851E-02</td>
|
|
<td class="org-right">-0.732795067246413E-02</td>
|
|
<td class="org-right">-0.775091555917557E-02</td>
|
|
<td class="org-right">-0.00431431976690268</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.126042276701759E-01</td>
|
|
<td class="org-right">-0.183419724779656E-10</td>
|
|
<td class="org-right">-0.897051772194335E-04</td>
|
|
<td class="org-right">-0.461150276413781E-03</td>
|
|
<td class="org-right">-0.350535209474390E-02</td>
|
|
<td class="org-right">0.863722891631347E-02</td>
|
|
<td class="org-right">0.121258800304608E-01</td>
|
|
<td class="org-right">0.131081989036795E-01</td>
|
|
<td class="org-right">0.00844449469251291</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.836096951982085E-02</td>
|
|
<td class="org-right">0.290871280193618E-04</td>
|
|
<td class="org-right">0.309903345118787E-03</td>
|
|
<td class="org-right">0.404964632900330E-03</td>
|
|
<td class="org-right">-0.209777155047293E-02</td>
|
|
<td class="org-right">0.592962310891359E-02</td>
|
|
<td class="org-right">0.873167600677304E-02</td>
|
|
<td class="org-right">0.958841171785473E-02</td>
|
|
<td class="org-right">0.00637467426804887</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.775467939827242E-02</td>
|
|
<td class="org-right">-0.800202220096485E-05</td>
|
|
<td class="org-right">-0.133619432719727E-03</td>
|
|
<td class="org-right">0.138873264746056E-03</td>
|
|
<td class="org-right">0.325002495949640E-02</td>
|
|
<td class="org-right">-0.645902506476627E-02</td>
|
|
<td class="org-right">-0.755507150679001E-02</td>
|
|
<td class="org-right">-0.771171446603960E-02</td>
|
|
<td class="org-right">-0.00408309402254899</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">-0.790318212177865E-02</td>
|
|
<td class="org-right">-0.412532903765065E-05</td>
|
|
<td class="org-right">-0.694667943679565E-04</td>
|
|
<td class="org-right">-0.273222715383000E-03</td>
|
|
<td class="org-right">-0.173346789697795E-02</td>
|
|
<td class="org-right">0.472564118652667E-02</td>
|
|
<td class="org-right">0.695204223803858E-02</td>
|
|
<td class="org-right">0.757910437479970E-02</td>
|
|
<td class="org-right">0.0040978020978769</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.927712886567937E-02</td>
|
|
<td class="org-right">0.000000000000000E+00</td>
|
|
<td class="org-right">0.466618656517251E-04</td>
|
|
<td class="org-right">0.723588084455668E-03</td>
|
|
<td class="org-right">0.376753972454679E-02</td>
|
|
<td class="org-right">-0.744536579408784E-02</td>
|
|
<td class="org-right">-0.943032194309764E-02</td>
|
|
<td class="org-right">-0.989640646869473E-02</td>
|
|
<td class="org-right">-0.00454943025097007</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.889160840437150E-02</td>
|
|
<td class="org-right">0.000000000000000E+00</td>
|
|
<td class="org-right">0.485187395052070E-05</td>
|
|
<td class="org-right">0.415581520514552E-03</td>
|
|
<td class="org-right">0.289531438456888E-02</td>
|
|
<td class="org-right">-0.635410334868976E-02</td>
|
|
<td class="org-right">-0.828045896282116E-02</td>
|
|
<td class="org-right">-0.872450382227153E-02</td>
|
|
<td class="org-right">-0.00444757479043021</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R"><span style="color: #0000ff;">normalize</span> <span style="color: #008b8b;"><-</span> <span style="color: #a020f0;">function</span>(x) {x / sqrt(sum(x^2))}
|
|
FCI <span style="color: #008b8b;"><-</span> normalize(data$FCI)
|
|
dH2O <span style="color: #008b8b;"><-</span> data.frame(FCI)
|
|
dH2O$mu_0 <span style="color: #008b8b;"><-</span> normalize(data$X0.0)
|
|
dH2O$mu_025 <span style="color: #008b8b;"><-</span> normalize(data$X0.25)
|
|
dH2O$mu_05 <span style="color: #008b8b;"><-</span> normalize(data$X0.5)
|
|
dH2O$mu_1 <span style="color: #008b8b;"><-</span> normalize(data$X1.0)
|
|
dH2O$mu_2 <span style="color: #008b8b;"><-</span> normalize(data$X2.0)
|
|
dH2O$mu_5 <span style="color: #008b8b;"><-</span> normalize(data$X5.0)
|
|
dH2O$mu_inf<span style="color: #008b8b;"><-</span> normalize(data$Inf.)
|
|
dH2O$jast <span style="color: #008b8b;"><-</span> normalize(data$Jastrow)
|
|
<span style="color: #0000ff;">overlap</span> <span style="color: #008b8b;"><-</span> <span style="color: #a020f0;">function</span>(x) {x <span style="color: #008b8b;"><-</span> abs(crossprod(x,dH2O$jast)[1]) }
|
|
H2O <span style="color: #008b8b;"><-</span> apply(dH2O,2,overlap)
|
|
H2O
|
|
</pre>
|
|
</div>
|
|
<pre class="example">
|
|
|
|
FCI mu_0 mu_025 mu_05 mu_1 mu_2 mu_5 mu_inf
|
|
0.9908628 0.9875157 0.9885532 0.9918674 0.9943390 0.9926737 0.9906157 0.9899355
|
|
jast
|
|
1.0000000
|
|
|
|
</pre>
|
|
|
|
<pre class="example">
|
|
|
|
Mu H2O
|
|
mu_0 0.00 0.9875157
|
|
mu_025 0.25 0.9885532
|
|
mu_05 0.50 0.9918674
|
|
mu_1 1.00 0.9943390
|
|
mu_2 2.00 0.9926737
|
|
mu_5 5.00 0.9906157
|
|
mu_inf Inf 0.9899355
|
|
|
|
expression("0", "0.25", "0.5", "1", "2", "5", paste("", "", infinity,
|
|
""))
|
|
</pre>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">Mu <span style="color: #008b8b;"><-</span> c(0., 0.25, 0.5, 1., 2., 5., <span style="color: #228b22;">Inf</span>)
|
|
X <span style="color: #008b8b;"><-</span> Mu/(Mu+1.)
|
|
X[7] <span style="color: #008b8b;"><-</span> 1.
|
|
H2O_FCI <span style="color: #008b8b;"><-</span> H2O[<span style="color: #8b2252;">"FCI"</span>]
|
|
H2O <span style="color: #008b8b;"><-</span> subset(H2O, names(H2O) != <span style="color: #8b2252;">"jast"</span> & names(H2O) != <span style="color: #8b2252;">"FCI"</span>)
|
|
ov = data.frame(Mu, H2O, X)
|
|
Mu <span style="color: #008b8b;"><-</span> as.character(Mu)
|
|
Mu[7] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"$\\infty$"</span>)
|
|
|
|
H2O.spline_int <span style="color: #008b8b;"><-</span> as.data.frame(spline(ov$<span style="color: #8b2252;">"X"</span>, ov$<span style="color: #8b2252;">"H2O"</span>, n=101))
|
|
|
|
p <span style="color: #008b8b;"><-</span> ggplot(ov, aes(x=X, y=H2O))
|
|
p <span style="color: #008b8b;"><-</span> p + geom_line(data = H2O.spline_int, aes(x=x, y=y, colour=<span style="color: #8b2252;">'red'</span>),
|
|
show.legend=<span style="color: #228b22;">FALSE</span>, lwd=2)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_point(aes(x=X,y=H2O), lwd=2.)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_x_continuous(name=TeX(<span style="color: #8b2252;">"$\\mu$ (bohr$^{-1}$)"</span>), breaks=X, labels=Mu)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_y_continuous(name = TeX(<span style="color: #8b2252;">"Overlap"</span>))
|
|
p <span style="color: #008b8b;"><-</span> p + theme(text = element_text(size = 20, family=<span style="color: #8b2252;">"Times"</span>),
|
|
legend.position = c(.85, .15))
|
|
p
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="figure">
|
|
<p><img src="file:///tmp/babel-eZHQur/figureEm4QJg.png" alt="figureEm4QJg.png" />
|
|
</p>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">pdf(<span style="color: #8b2252;">"../Manuscript/overlap.pdf"</span>, family=<span style="color: #8b2252;">"Times"</span>, width=8, height=5)
|
|
p
|
|
dev.off()
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc879cde" class="outline-4">
|
|
<h4 id="orgc879cde"><span class="section-number-4">3.4.2</span> DMC energies</h4>
|
|
<div class="outline-text-4" id="text-3-4-2">
|
|
<table id="orgd6026f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-right" />
|
|
|
|
<col class="org-right" />
|
|
|
|
<col class="org-right" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-right">Mu</th>
|
|
<th scope="col" class="org-right">E</th>
|
|
<th scope="col" class="org-right">Error</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-right">0.00</td>
|
|
<td class="org-right">-17.2537075442</td>
|
|
<td class="org-right">0.0003272719</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.25</td>
|
|
<td class="org-right">-17.2540586404</td>
|
|
<td class="org-right">0.0002976313</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.50</td>
|
|
<td class="org-right">-17.2550687726</td>
|
|
<td class="org-right">0.0002976167</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">1.00</td>
|
|
<td class="org-right">-17.2552742178</td>
|
|
<td class="org-right">0.0002854467</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.00</td>
|
|
<td class="org-right">-17.2529369035</td>
|
|
<td class="org-right">0.0002926223</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">5.00</td>
|
|
<td class="org-right">-17.2501268640</td>
|
|
<td class="org-right">0.0003236742</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">Inf</td>
|
|
<td class="org-right">-17.2492453661</td>
|
|
<td class="org-right">0.0003067415</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
DMC Energy of Jastrow-optimized WF : 17.2550782462 +/- 0.0002578873
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">Mu <span style="color: #008b8b;"><-</span> c(0., 0.25, 0.5, 1., 2., 5., <span style="color: #228b22;">Inf</span>)
|
|
data$X <span style="color: #008b8b;"><-</span> Mu/(Mu+1.)
|
|
data$X[7] <span style="color: #008b8b;"><-</span> 1.
|
|
Mu <span style="color: #008b8b;"><-</span> as.character(Mu)
|
|
Mu[7] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"$\\infty$"</span>)
|
|
|
|
Eref <span style="color: #008b8b;"><-</span> -17.2550782462
|
|
Eref_err <span style="color: #008b8b;"><-</span> 0.0002578873
|
|
|
|
x <span style="color: #008b8b;"><-</span> c(0., 1.)
|
|
Jast <span style="color: #008b8b;"><-</span> data.frame(x)
|
|
Jast$y <span style="color: #008b8b;"><-</span> c(Eref,Eref)
|
|
Jast$lo <span style="color: #008b8b;"><-</span> c(Eref-Eref_err,Eref-Eref_err)
|
|
Jast$hi <span style="color: #008b8b;"><-</span> c(Eref+Eref_err,Eref+Eref_err)
|
|
print(Jast)
|
|
|
|
E.lo <span style="color: #008b8b;"><-</span> data$E - data$Error
|
|
E.hi <span style="color: #008b8b;"><-</span> data$E + data$Error
|
|
E <span style="color: #008b8b;"><-</span> data$E
|
|
X <span style="color: #008b8b;"><-</span> data$X
|
|
H2O.spline_int <span style="color: #008b8b;"><-</span> as.data.frame(spline(X, E, n=101))
|
|
H2O.spline_int$hi <span style="color: #008b8b;"><-</span> as.data.frame(spline(X, E.hi, n=101))$y
|
|
H2O.spline_int$lo <span style="color: #008b8b;"><-</span> as.data.frame(spline(X, E.lo, n=101))$y
|
|
|
|
p <span style="color: #008b8b;"><-</span> ggplot(H2O.spline_int, aes(x=x, y=y, ymin=lo, ymax=hi, fill=<span style="color: #8b2252;">"red"</span>))
|
|
p <span style="color: #008b8b;"><-</span> p + geom_ribbon(data=Jast, aes(x=x, y=y, ymin=lo, ymax=hi),
|
|
alpha=0.25, fill=<span style="color: #8b2252;">"blue"</span>, show.legend = <span style="color: #228b22;">FALSE</span>)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_ribbon(alpha=0.5, show.legend = <span style="color: #228b22;">FALSE</span>)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_point(data=data, aes(x=X, y=E, ymin=E.lo, ymax=E.hi), show.legend=<span style="color: #228b22;">FALSE</span>)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_errorbar(data=data, aes(x=X, y=E, ymin=E.lo, ymax=E.hi),
|
|
show.legend=<span style="color: #228b22;">FALSE</span>, width=.02)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_x_continuous(name=TeX(<span style="color: #8b2252;">"$\\mu$ (bohr$^{-1}$)"</span>), breaks=X, labels=Mu)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_y_continuous(name = TeX(<span style="color: #8b2252;">"E_{DMC} (a.u.)"</span>))
|
|
p <span style="color: #008b8b;"><-</span> p + theme(text = element_text(size = 20, family=<span style="color: #8b2252;">"Times"</span>) )
|
|
p
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="figure">
|
|
<p><img src="file:///tmp/babel-eZHQur/figureBbjcYo.png" alt="figureBbjcYo.png" />
|
|
</p>
|
|
</div>
|
|
|
|
<p>
|
|
Export to pdf
|
|
</p>
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">pdf(<span style="color: #8b2252;">"../Manuscript/h2o-200-dmc.pdf"</span>, family=<span style="color: #8b2252;">"Times"</span>, width=8, height=5)
|
|
p
|
|
dev.off()
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org79802c7" class="outline-3">
|
|
<h3 id="org79802c7"><span class="section-number-3">3.5</span> On-top pair density</h3>
|
|
<div class="outline-text-3" id="text-3-5">
|
|
<table id="org32111a8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<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">R</th>
|
|
<th scope="col" class="org-right">0.0</th>
|
|
<th scope="col" class="org-right">0.25</th>
|
|
<th scope="col" class="org-right">0.5</th>
|
|
<th scope="col" class="org-right">1.0</th>
|
|
<th scope="col" class="org-right">2.0</th>
|
|
<th scope="col" class="org-right">5.0</th>
|
|
<th scope="col" class="org-right">Inf.</th>
|
|
<th scope="col" class="org-right">Jastrow</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-right">0.0000000000</td>
|
|
<td class="org-right">0.0133216767</td>
|
|
<td class="org-right">0.0132032034</td>
|
|
<td class="org-right">0.0130207444</td>
|
|
<td class="org-right">0.0131256614</td>
|
|
<td class="org-right">0.0132897530</td>
|
|
<td class="org-right">0.0132720556</td>
|
|
<td class="org-right">0.0132434061</td>
|
|
<td class="org-right">0.0137788277</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0025392250</td>
|
|
<td class="org-right">0.0132223154</td>
|
|
<td class="org-right">0.0131033958</td>
|
|
<td class="org-right">0.0129200491</td>
|
|
<td class="org-right">0.0130247908</td>
|
|
<td class="org-right">0.0131878470</td>
|
|
<td class="org-right">0.0131693560</td>
|
|
<td class="org-right">0.0131405965</td>
|
|
<td class="org-right">0.0136955491</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0050784500</td>
|
|
<td class="org-right">0.0131459155</td>
|
|
<td class="org-right">0.0130264937</td>
|
|
<td class="org-right">0.0128420692</td>
|
|
<td class="org-right">0.0129462616</td>
|
|
<td class="org-right">0.0131078980</td>
|
|
<td class="org-right">0.0130883212</td>
|
|
<td class="org-right">0.0130593617</td>
|
|
<td class="org-right">0.0136353148</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0076176750</td>
|
|
<td class="org-right">0.0130922803</td>
|
|
<td class="org-right">0.0129722950</td>
|
|
<td class="org-right">0.0127865880</td>
|
|
<td class="org-right">0.0128898444</td>
|
|
<td class="org-right">0.0130496710</td>
|
|
<td class="org-right">0.0130287132</td>
|
|
<td class="org-right">0.0129994629</td>
|
|
<td class="org-right">0.0135979441</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0101569000</td>
|
|
<td class="org-right">0.0130612603</td>
|
|
<td class="org-right">0.0129406444</td>
|
|
<td class="org-right">0.0127534340</td>
|
|
<td class="org-right">0.0128553512</td>
|
|
<td class="org-right">0.0130129686</td>
|
|
<td class="org-right">0.0129903293</td>
|
|
<td class="org-right">0.0129606957</td>
|
|
<td class="org-right">0.0135832969</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0126961250</td>
|
|
<td class="org-right">0.0130527532</td>
|
|
<td class="org-right">0.0129314335</td>
|
|
<td class="org-right">0.0127424814</td>
|
|
<td class="org-right">0.0128426350</td>
|
|
<td class="org-right">0.0129976306</td>
|
|
<td class="org-right">0.0129730020</td>
|
|
<td class="org-right">0.0129428911</td>
|
|
<td class="org-right">0.0135912746</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0152353500</td>
|
|
<td class="org-right">0.0130667037</td>
|
|
<td class="org-right">0.0129446012</td>
|
|
<td class="org-right">0.0127536495</td>
|
|
<td class="org-right">0.0128515902</td>
|
|
<td class="org-right">0.0130035346</td>
|
|
<td class="org-right">0.0129765995</td>
|
|
<td class="org-right">0.0129459146</td>
|
|
<td class="org-right">0.0136218192</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0177745750</td>
|
|
<td class="org-right">0.0131031037</td>
|
|
<td class="org-right">0.0129801328</td>
|
|
<td class="org-right">0.0127869031</td>
|
|
<td class="org-right">0.0128821522</td>
|
|
<td class="org-right">0.0130305955</td>
|
|
<td class="org-right">0.0130010254</td>
|
|
<td class="org-right">0.0129696666</td>
|
|
<td class="org-right">0.0136749137</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0203137999</td>
|
|
<td class="org-right">0.0131619913</td>
|
|
<td class="org-right">0.0130380603</td>
|
|
<td class="org-right">0.0128422519</td>
|
|
<td class="org-right">0.0129342972</td>
|
|
<td class="org-right">0.0130787654</td>
|
|
<td class="org-right">0.0130462183</td>
|
|
<td class="org-right">0.0130140823</td>
|
|
<td class="org-right">0.0137505814</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0228530249</td>
|
|
<td class="org-right">0.0132434509</td>
|
|
<td class="org-right">0.0131184612</td>
|
|
<td class="org-right">0.0129197499</td>
|
|
<td class="org-right">0.0130080421</td>
|
|
<td class="org-right">0.0131480336</td>
|
|
<td class="org-right">0.0131121520</td>
|
|
<td class="org-right">0.0130791315</td>
|
|
<td class="org-right">0.0138488858</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0253922499</td>
|
|
<td class="org-right">0.0133476122</td>
|
|
<td class="org-right">0.0132214586</td>
|
|
<td class="org-right">0.0130194953</td>
|
|
<td class="org-right">0.0131034437</td>
|
|
<td class="org-right">0.0132384255</td>
|
|
<td class="org-right">0.0131988348</td>
|
|
<td class="org-right">0.0131648177</td>
|
|
<td class="org-right">0.0139699299</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0279314749</td>
|
|
<td class="org-right">0.0134746496</td>
|
|
<td class="org-right">0.0133472201</td>
|
|
<td class="org-right">0.0131416292</td>
|
|
<td class="org-right">0.0132205982</td>
|
|
<td class="org-right">0.0133500031</td>
|
|
<td class="org-right">0.0133063093</td>
|
|
<td class="org-right">0.0132711784</td>
|
|
<td class="org-right">0.0141138557</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0304706999</td>
|
|
<td class="org-right">0.0136247812</td>
|
|
<td class="org-right">0.0134959569</td>
|
|
<td class="org-right">0.0132863355</td>
|
|
<td class="org-right">0.0133596407</td>
|
|
<td class="org-right">0.0134828635</td>
|
|
<td class="org-right">0.0134346515</td>
|
|
<td class="org-right">0.0133982839</td>
|
|
<td class="org-right">0.0142808430</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0330099249</td>
|
|
<td class="org-right">0.0137982680</td>
|
|
<td class="org-right">0.0136679229</td>
|
|
<td class="org-right">0.0134538393</td>
|
|
<td class="org-right">0.0135207442</td>
|
|
<td class="org-right">0.0136371385</td>
|
|
<td class="org-right">0.0135839706</td>
|
|
<td class="org-right">0.0135462374</td>
|
|
<td class="org-right">0.0144711094</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0355491499</td>
|
|
<td class="org-right">0.0139954129</td>
|
|
<td class="org-right">0.0138634138</td>
|
|
<td class="org-right">0.0136444064</td>
|
|
<td class="org-right">0.0137041188</td>
|
|
<td class="org-right">0.0138129942</td>
|
|
<td class="org-right">0.0137544077</td>
|
|
<td class="org-right">0.0137151734</td>
|
|
<td class="org-right">0.0146849083</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0380883749</td>
|
|
<td class="org-right">0.0142165589</td>
|
|
<td class="org-right">0.0140827656</td>
|
|
<td class="org-right">0.0138583416</td>
|
|
<td class="org-right">0.0139100103</td>
|
|
<td class="org-right">0.0140106293</td>
|
|
<td class="org-right">0.0139461355</td>
|
|
<td class="org-right">0.0139052577</td>
|
|
<td class="org-right">0.0149225289</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0406275999</td>
|
|
<td class="org-right">0.0144620884</td>
|
|
<td class="org-right">0.0143263531</td>
|
|
<td class="org-right">0.0140959883</td>
|
|
<td class="org-right">0.0141386999</td>
|
|
<td class="org-right">0.0142302748</td>
|
|
<td class="org-right">0.0141593571</td>
|
|
<td class="org-right">0.0141166858</td>
|
|
<td class="org-right">0.0151842942</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0431668249</td>
|
|
<td class="org-right">0.0147324215</td>
|
|
<td class="org-right">0.0145945894</td>
|
|
<td class="org-right">0.0143577260</td>
|
|
<td class="org-right">0.0143905023</td>
|
|
<td class="org-right">0.0144721928</td>
|
|
<td class="org-right">0.0143943051</td>
|
|
<td class="org-right">0.0143496826</td>
|
|
<td class="org-right">0.0154705602</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0457060499</td>
|
|
<td class="org-right">0.0150280144</td>
|
|
<td class="org-right">0.0148879230</td>
|
|
<td class="org-right">0.0146439699</td>
|
|
<td class="org-right">0.0146657646</td>
|
|
<td class="org-right">0.0147366750</td>
|
|
<td class="org-right">0.0146512406</td>
|
|
<td class="org-right">0.0146045007</td>
|
|
<td class="org-right">0.0157817143</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0482452749</td>
|
|
<td class="org-right">0.0153493579</td>
|
|
<td class="org-right">0.0152068375</td>
|
|
<td class="org-right">0.0149551688</td>
|
|
<td class="org-right">0.0149648651</td>
|
|
<td class="org-right">0.0150240419</td>
|
|
<td class="org-right">0.0149304515</td>
|
|
<td class="org-right">0.0148814197</td>
|
|
<td class="org-right">0.0161181742</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0507844999</td>
|
|
<td class="org-right">0.0156969755</td>
|
|
<td class="org-right">0.0155518491</td>
|
|
<td class="org-right">0.0152918035</td>
|
|
<td class="org-right">0.0152882115</td>
|
|
<td class="org-right">0.0153346411</td>
|
|
<td class="org-right">0.0152322523</td>
|
|
<td class="org-right">0.0151807449</td>
|
|
<td class="org-right">0.0164803861</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0533237249</td>
|
|
<td class="org-right">0.0160714219</td>
|
|
<td class="org-right">0.0159235047</td>
|
|
<td class="org-right">0.0156543852</td>
|
|
<td class="org-right">0.0156362397</td>
|
|
<td class="org-right">0.0156688463</td>
|
|
<td class="org-right">0.0155569818</td>
|
|
<td class="org-right">0.0155028060</td>
|
|
<td class="org-right">0.0168688231</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0558629499</td>
|
|
<td class="org-right">0.0164732805</td>
|
|
<td class="org-right">0.0163223808</td>
|
|
<td class="org-right">0.0160434536</td>
|
|
<td class="org-right">0.0160094120</td>
|
|
<td class="org-right">0.0160270555</td>
|
|
<td class="org-right">0.0159050021</td>
|
|
<td class="org-right">0.0158479555</td>
|
|
<td class="org-right">0.0172839840</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0584021749</td>
|
|
<td class="org-right">0.0169031623</td>
|
|
<td class="org-right">0.0167490807</td>
|
|
<td class="org-right">0.0164595752</td>
|
|
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<td class="org-right">1.5235349961</td>
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<tr>
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<td class="org-right">1.5260742211</td>
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<tr>
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<td class="org-right">1.5286134461</td>
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<tr>
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<td class="org-right">1.5311526711</td>
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<tr>
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<td class="org-right">1.5336918961</td>
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<tr>
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<td class="org-right">1.5362311211</td>
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<tr>
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<td class="org-right">1.5387703461</td>
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<tr>
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<td class="org-right">1.5413095711</td>
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<tr>
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<td class="org-right">1.5438487961</td>
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<tr>
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<td class="org-right">1.5463880211</td>
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<tr>
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<td class="org-right">1.5489272461</td>
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<tr>
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<td class="org-right">1.5514664711</td>
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<tr>
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<td class="org-right">1.5540056961</td>
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<tr>
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<td class="org-right">1.5565449211</td>
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<tr>
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<td class="org-right">1.5590841461</td>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<td class="org-right">1.7749182705</td>
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<tr>
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<td class="org-right">1.7774574955</td>
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<tr>
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<td class="org-right">1.7799967205</td>
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<tr>
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<td class="org-right">1.7825359455</td>
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<tr>
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<td class="org-right">1.7850751705</td>
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<tr>
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<td class="org-right">1.7876143955</td>
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<tr>
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<td class="org-right">1.7901536205</td>
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<tr>
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<td class="org-right">1.7926928455</td>
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<tr>
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<td class="org-right">1.7952320705</td>
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<tr>
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<td class="org-right">1.7977712955</td>
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<tr>
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<td class="org-right">1.8003105204</td>
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<tr>
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<td class="org-right">1.8028497454</td>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<td class="org-right">1.9425071201</td>
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<tr>
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<td class="org-right">1.9450463451</td>
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<tr>
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<td class="org-right">1.9475855701</td>
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<tr>
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<td class="org-right">1.9501247951</td>
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<tr>
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<td class="org-right">1.9526640201</td>
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<tr>
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<td class="org-right">1.9552032451</td>
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<tr>
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<td class="org-right">1.9577424700</td>
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<tr>
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<tr>
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<td class="org-right">1.9628209200</td>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<td class="org-right">2.4427344438</td>
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<tr>
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<tr>
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<tr>
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<tr>
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|
|
<td class="org-right">2.4985973937</td>
|
|
<td class="org-right">0.0474870583</td>
|
|
<td class="org-right">0.0468183427</td>
|
|
<td class="org-right">0.0446970049</td>
|
|
<td class="org-right">0.0407210123</td>
|
|
<td class="org-right">0.0376902736</td>
|
|
<td class="org-right">0.0363788254</td>
|
|
<td class="org-right">0.0360934294</td>
|
|
<td class="org-right">0.0342612260</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5011366187</td>
|
|
<td class="org-right">0.0473129914</td>
|
|
<td class="org-right">0.0466431351</td>
|
|
<td class="org-right">0.0445206290</td>
|
|
<td class="org-right">0.0405504604</td>
|
|
<td class="org-right">0.0375280481</td>
|
|
<td class="org-right">0.0362205344</td>
|
|
<td class="org-right">0.0359359562</td>
|
|
<td class="org-right">0.0341035374</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5036758437</td>
|
|
<td class="org-right">0.0471383955</td>
|
|
<td class="org-right">0.0464674249</td>
|
|
<td class="org-right">0.0443438281</td>
|
|
<td class="org-right">0.0403796135</td>
|
|
<td class="org-right">0.0373656165</td>
|
|
<td class="org-right">0.0360620742</td>
|
|
<td class="org-right">0.0357783219</td>
|
|
<td class="org-right">0.0339457607</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5062150687</td>
|
|
<td class="org-right">0.0469632782</td>
|
|
<td class="org-right">0.0462912199</td>
|
|
<td class="org-right">0.0441666100</td>
|
|
<td class="org-right">0.0402084787</td>
|
|
<td class="org-right">0.0372029851</td>
|
|
<td class="org-right">0.0359034506</td>
|
|
<td class="org-right">0.0356205323</td>
|
|
<td class="org-right">0.0337879018</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5087542937</td>
|
|
<td class="org-right">0.0467876468</td>
|
|
<td class="org-right">0.0461145276</td>
|
|
<td class="org-right">0.0439889825</td>
|
|
<td class="org-right">0.0400370631</td>
|
|
<td class="org-right">0.0370401601</td>
|
|
<td class="org-right">0.0357446695</td>
|
|
<td class="org-right">0.0354625931</td>
|
|
<td class="org-right">0.0336299664</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5112935186</td>
|
|
<td class="org-right">0.0466115091</td>
|
|
<td class="org-right">0.0459373558</td>
|
|
<td class="org-right">0.0438109536</td>
|
|
<td class="org-right">0.0398653741</td>
|
|
<td class="org-right">0.0368771479</td>
|
|
<td class="org-right">0.0355857369</td>
|
|
<td class="org-right">0.0353045102</td>
|
|
<td class="org-right">0.0334719604</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5138327436</td>
|
|
<td class="org-right">0.0464348727</td>
|
|
<td class="org-right">0.0457597122</td>
|
|
<td class="org-right">0.0436325310</td>
|
|
<td class="org-right">0.0396934190</td>
|
|
<td class="org-right">0.0367139551</td>
|
|
<td class="org-right">0.0354266587</td>
|
|
<td class="org-right">0.0351462896</td>
|
|
<td class="org-right">0.0333138896</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5163719686</td>
|
|
<td class="org-right">0.0462577455</td>
|
|
<td class="org-right">0.0455816049</td>
|
|
<td class="org-right">0.0434537228</td>
|
|
<td class="org-right">0.0395212052</td>
|
|
<td class="org-right">0.0365505879</td>
|
|
<td class="org-right">0.0352674411</td>
|
|
<td class="org-right">0.0349879372</td>
|
|
<td class="org-right">0.0331557601</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5189111936</td>
|
|
<td class="org-right">0.0460801352</td>
|
|
<td class="org-right">0.0454030418</td>
|
|
<td class="org-right">0.0432745373</td>
|
|
<td class="org-right">0.0393487400</td>
|
|
<td class="org-right">0.0363870531</td>
|
|
<td class="org-right">0.0351080901</td>
|
|
<td class="org-right">0.0348294590</td>
|
|
<td class="org-right">0.0329975778</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5214504186</td>
|
|
<td class="org-right">0.0459020500</td>
|
|
<td class="org-right">0.0452240309</td>
|
|
<td class="org-right">0.0430949824</td>
|
|
<td class="org-right">0.0391760311</td>
|
|
<td class="org-right">0.0362233572</td>
|
|
<td class="org-right">0.0349486119</td>
|
|
<td class="org-right">0.0346708610</td>
|
|
<td class="org-right">0.0328393487</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5239896436</td>
|
|
<td class="org-right">0.0457234977</td>
|
|
<td class="org-right">0.0450445805</td>
|
|
<td class="org-right">0.0429150665</td>
|
|
<td class="org-right">0.0390030860</td>
|
|
<td class="org-right">0.0360595067</td>
|
|
<td class="org-right">0.0347890126</td>
|
|
<td class="org-right">0.0345121494</td>
|
|
<td class="org-right">0.0326810788</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5265288686</td>
|
|
<td class="org-right">0.0455444867</td>
|
|
<td class="org-right">0.0448646987</td>
|
|
<td class="org-right">0.0427347979</td>
|
|
<td class="org-right">0.0388299122</td>
|
|
<td class="org-right">0.0358955084</td>
|
|
<td class="org-right">0.0346292986</td>
|
|
<td class="org-right">0.0343533302</td>
|
|
<td class="org-right">0.0325227742</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5290680936</td>
|
|
<td class="org-right">0.0453650250</td>
|
|
<td class="org-right">0.0446843939</td>
|
|
<td class="org-right">0.0425541849</td>
|
|
<td class="org-right">0.0386565175</td>
|
|
<td class="org-right">0.0357313690</td>
|
|
<td class="org-right">0.0344694759</td>
|
|
<td class="org-right">0.0341944097</td>
|
|
<td class="org-right">0.0323644410</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5316073186</td>
|
|
<td class="org-right">0.0451851210</td>
|
|
<td class="org-right">0.0445036745</td>
|
|
<td class="org-right">0.0423732360</td>
|
|
<td class="org-right">0.0384829095</td>
|
|
<td class="org-right">0.0355670953</td>
|
|
<td class="org-right">0.0343095510</td>
|
|
<td class="org-right">0.0340353941</td>
|
|
<td class="org-right">0.0322060854</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5341465436</td>
|
|
<td class="org-right">0.0450047831</td>
|
|
<td class="org-right">0.0443225489</td>
|
|
<td class="org-right">0.0421919598</td>
|
|
<td class="org-right">0.0383090961</td>
|
|
<td class="org-right">0.0354026939</td>
|
|
<td class="org-right">0.0341495302</td>
|
|
<td class="org-right">0.0338762895</td>
|
|
<td class="org-right">0.0320477134</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5366857686</td>
|
|
<td class="org-right">0.0448240197</td>
|
|
<td class="org-right">0.0441410256</td>
|
|
<td class="org-right">0.0420103647</td>
|
|
<td class="org-right">0.0381350850</td>
|
|
<td class="org-right">0.0352381719</td>
|
|
<td class="org-right">0.0339894199</td>
|
|
<td class="org-right">0.0337171023</td>
|
|
<td class="org-right">0.0318893313</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">breaks <span style="color: #008b8b;"><-</span> c(<span style="color: #8b2252;">"0.00"</span>, <span style="color: #8b2252;">"0.25"</span>, <span style="color: #8b2252;">"0.50"</span>, <span style="color: #8b2252;">"1.00"</span>, <span style="color: #8b2252;">"2.00"</span>, <span style="color: #8b2252;">"5.00"</span>, <span style="color: #8b2252;">"$\\infty$"</span>, <span style="color: #8b2252;">"Jastrow"</span>)
|
|
|
|
data.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[1], x=tmp_data$R, n=tmp_data$X0.0)
|
|
data.0.25 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[2], x=tmp_data$R, n=tmp_data$X0.25)
|
|
data.0.5 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[3], x=tmp_data$R, n=tmp_data$X0.5)
|
|
data.1.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[4], x=tmp_data$R, n=tmp_data$X1.0)
|
|
data.2.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[5], x=tmp_data$R, n=tmp_data$X2.0)
|
|
data.5.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[6], x=tmp_data$R, n=tmp_data$X5.0)
|
|
data.inf <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[7], x=tmp_data$R, n=tmp_data$Inf.)
|
|
data.J <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[8], x=tmp_data$R, n=tmp_data$Jastrow)
|
|
|
|
|
|
data <span style="color: #008b8b;"><-</span> rbind(data.0, data.0.25, data.0.5, data.1.0, data.2.0, data.5.0, data.inf)
|
|
|
|
labels= TeX(breaks)
|
|
|
|
labels[1] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"\u00B5=$0.00$, $<P>=1.443$"</span>)
|
|
labels[2] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"\u00B5=$0.25$, $<P>=1.438$"</span>)
|
|
labels[3] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"\u00B5=$0.50$, $<P>=1.423$"</span>)
|
|
labels[4] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"\u00B5=$1.00$, $<P>=1.378$"</span>)
|
|
labels[5] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"\u00B5=$2.00$, $<P>=1.325$"</span>)
|
|
labels[6] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"\u00B5=$5.00$, $<P>=1.288$"</span>)
|
|
labels[7] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"\u00B5=\\infty, $<P>=1.277$"</span>)
|
|
labels[8] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"Jastrow $<P>=1.404$"</span>)
|
|
|
|
p <span style="color: #008b8b;"><-</span> ggplot(data, aes(x=x, y=n, col=mu))
|
|
p <span style="color: #008b8b;"><-</span> p + geom_line(lwd=1.5)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_line(data=data.J, lwd=1, col=1, linetype=<span style="color: #8b2252;">"dashed"</span>)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_colour_discrete(name = <span style="color: #8b2252;">""</span>, breaks = breaks,
|
|
labels = labels)
|
|
<span style="color: #b22222;">#</span><span style="color: #b22222;">p <- p + scale_color_brewer(palette = "Paired")</span>
|
|
p <span style="color: #008b8b;"><-</span> p + scale_x_continuous(name=TeX(<span style="color: #8b2252;">"$r_{O-H}$ (bohr)"</span>))
|
|
p <span style="color: #008b8b;"><-</span> p + scale_y_continuous(name = <span style="color: #8b2252;">"On-top pair density (a.u.)"</span>)
|
|
p <span style="color: #008b8b;"><-</span> p + theme(text = element_text(size = 20, family=<span style="color: #8b2252;">"Times"</span>),
|
|
legend.title=element_blank(),
|
|
legend.position=c(.81,.75), legend.text.align = 0)
|
|
p
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="figure">
|
|
<p><img src="file:///tmp/babel-eZHQur/figureDSusiR.png" alt="figureDSusiR.png" />
|
|
</p>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">pdf(<span style="color: #8b2252;">"../Manuscript/on-top-mu.pdf"</span>, family=<span style="color: #8b2252;">"Times"</span>, width=8, height=5)
|
|
p
|
|
dev.off()
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc79daf9" class="outline-3">
|
|
<h3 id="orgc79daf9"><span class="section-number-3">3.6</span> One-body density</h3>
|
|
<div class="outline-text-3" id="text-3-6">
|
|
<table id="orgbf50484" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<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">R</th>
|
|
<th scope="col" class="org-right">0.0</th>
|
|
<th scope="col" class="org-right">0.25</th>
|
|
<th scope="col" class="org-right">0.5</th>
|
|
<th scope="col" class="org-right">1.0</th>
|
|
<th scope="col" class="org-right">2.0</th>
|
|
<th scope="col" class="org-right">5.0</th>
|
|
<th scope="col" class="org-right">Inf.</th>
|
|
<th scope="col" class="org-right">Jastrow</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-right">0.0000000000</td>
|
|
<td class="org-right">0.1632289754</td>
|
|
<td class="org-right">0.1625058337</td>
|
|
<td class="org-right">0.1614093700</td>
|
|
<td class="org-right">0.1621637003</td>
|
|
<td class="org-right">0.1632815018</td>
|
|
<td class="org-right">0.1632347630</td>
|
|
<td class="org-right">0.1630753669</td>
|
|
<td class="org-right">0.1632289756</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0025392250</td>
|
|
<td class="org-right">0.1626190857</td>
|
|
<td class="org-right">0.1618903122</td>
|
|
<td class="org-right">0.1607858504</td>
|
|
<td class="org-right">0.1615488262</td>
|
|
<td class="org-right">0.1626704737</td>
|
|
<td class="org-right">0.1626220193</td>
|
|
<td class="org-right">0.1624621910</td>
|
|
<td class="org-right">0.1626190859</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0050784500</td>
|
|
<td class="org-right">0.1621485697</td>
|
|
<td class="org-right">0.1614145037</td>
|
|
<td class="org-right">0.1603026855</td>
|
|
<td class="org-right">0.1610743525</td>
|
|
<td class="org-right">0.1621995433</td>
|
|
<td class="org-right">0.1621493504</td>
|
|
<td class="org-right">0.1619891262</td>
|
|
<td class="org-right">0.1621485699</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0076176750</td>
|
|
<td class="org-right">0.1618174276</td>
|
|
<td class="org-right">0.1610784089</td>
|
|
<td class="org-right">0.1599598760</td>
|
|
<td class="org-right">0.1607402781</td>
|
|
<td class="org-right">0.1618687090</td>
|
|
<td class="org-right">0.1618167544</td>
|
|
<td class="org-right">0.1616561706</td>
|
|
<td class="org-right">0.1618174279</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0101569000</td>
|
|
<td class="org-right">0.1616255914</td>
|
|
<td class="org-right">0.1608819594</td>
|
|
<td class="org-right">0.1597573530</td>
|
|
<td class="org-right">0.1605465328</td>
|
|
<td class="org-right">0.1616778999</td>
|
|
<td class="org-right">0.1616241602</td>
|
|
<td class="org-right">0.1614632530</td>
|
|
<td class="org-right">0.1616255917</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">0.0126961250</td>
|
|
<td class="org-right">0.1615729241</td>
|
|
<td class="org-right">0.1608250183</td>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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<tr>
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|
|
<td class="org-right">0.3015093785</td>
|
|
<td class="org-right">0.3010801296</td>
|
|
<td class="org-right">0.3023681705</td>
|
|
<td class="org-right">0.3040562495</td>
|
|
<td class="org-right">0.3046157715</td>
|
|
<td class="org-right">0.3018079203</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5290680936</td>
|
|
<td class="org-right">0.3012126918</td>
|
|
<td class="org-right">0.3011962120</td>
|
|
<td class="org-right">0.3009113947</td>
|
|
<td class="org-right">0.3004882420</td>
|
|
<td class="org-right">0.3017844295</td>
|
|
<td class="org-right">0.3034761537</td>
|
|
<td class="org-right">0.3040363607</td>
|
|
<td class="org-right">0.3012126898</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5316073186</td>
|
|
<td class="org-right">0.3006148113</td>
|
|
<td class="org-right">0.3005968385</td>
|
|
<td class="org-right">0.3003107652</td>
|
|
<td class="org-right">0.2998937037</td>
|
|
<td class="org-right">0.3011979902</td>
|
|
<td class="org-right">0.3028933113</td>
|
|
<td class="org-right">0.3034541883</td>
|
|
<td class="org-right">0.3006148093</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5341465436</td>
|
|
<td class="org-right">0.3000142930</td>
|
|
<td class="org-right">0.2999948277</td>
|
|
<td class="org-right">0.2997075023</td>
|
|
<td class="org-right">0.2992965268</td>
|
|
<td class="org-right">0.3006088643</td>
|
|
<td class="org-right">0.3023077339</td>
|
|
<td class="org-right">0.3028692657</td>
|
|
<td class="org-right">0.3000142910</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-right">2.5366857686</td>
|
|
<td class="org-right">0.2994111491</td>
|
|
<td class="org-right">0.2993901922</td>
|
|
<td class="org-right">0.2991016186</td>
|
|
<td class="org-right">0.2986967235</td>
|
|
<td class="org-right">0.3000170637</td>
|
|
<td class="org-right">0.3017194334</td>
|
|
<td class="org-right">0.3022816050</td>
|
|
<td class="org-right">0.2994111471</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">breaks <span style="color: #008b8b;"><-</span> c(<span style="color: #8b2252;">"0.00"</span>, <span style="color: #8b2252;">"0.25"</span>, <span style="color: #8b2252;">"0.50"</span>, <span style="color: #8b2252;">"1.00"</span>, <span style="color: #8b2252;">"2.00"</span>, <span style="color: #8b2252;">"5.00"</span>, <span style="color: #8b2252;">"$\\infty$"</span>, <span style="color: #8b2252;">"Jastrow"</span>)
|
|
|
|
data.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[1], x=tmp_data$R, n=tmp_data$X0.0)
|
|
data.0.25 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[2], x=tmp_data$R, n=tmp_data$X0.25)
|
|
data.0.5 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[3], x=tmp_data$R, n=tmp_data$X0.5)
|
|
data.1.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[4], x=tmp_data$R, n=tmp_data$X1.0)
|
|
data.2.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[5], x=tmp_data$R, n=tmp_data$X2.0)
|
|
data.5.0 <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[6], x=tmp_data$R, n=tmp_data$X5.0)
|
|
data.inf <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[7], x=tmp_data$R, n=tmp_data$Inf.)
|
|
data.J <span style="color: #008b8b;"><-</span> data.frame(mu=breaks[8], x=tmp_data$R, n=tmp_data$Jastrow)
|
|
|
|
|
|
data <span style="color: #008b8b;"><-</span> rbind(data.0, data.0.25, data.0.5, data.1.0, data.inf)
|
|
|
|
labels= TeX(breaks)
|
|
|
|
p <span style="color: #008b8b;"><-</span> ggplot(data, aes(x=x, y=n, col=mu))
|
|
p <span style="color: #008b8b;"><-</span> p + geom_line(lwd=1.5)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_line(data=data.J, lwd=1, col=1, linetype=<span style="color: #8b2252;">"dashed"</span>)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_colour_discrete(name = TeX(<span style="color: #8b2252;">"$\\mu$"</span>), breaks = breaks,
|
|
labels = labels)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_x_continuous(name=TeX(<span style="color: #8b2252;">"$r_{O-H}$ (bohr)"</span>))
|
|
p <span style="color: #008b8b;"><-</span> p + scale_y_continuous(name = <span style="color: #8b2252;">"Density (a.u.)"</span>)
|
|
p <span style="color: #008b8b;"><-</span> p + theme(text = element_text(size = 20, family=<span style="color: #8b2252;">"Times"</span>), legend.position=c(.85,.75), legend.text.align = 0)
|
|
p
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="figure">
|
|
<p><img src="file:///tmp/babel-eZHQur/figure8UCABt.png" alt="figure8UCABt.png" />
|
|
</p>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">pdf(<span style="color: #8b2252;">"../Manuscript/density-mu.pdf"</span>, family=<span style="color: #8b2252;">"Times"</span>, width=8, height=5)
|
|
p
|
|
dev.off()
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org66fae34" class="outline-3">
|
|
<h3 id="org66fae34"><span class="section-number-3">3.7</span> Optimal mu</h3>
|
|
<div class="outline-text-3" id="text-3-7">
|
|
<p>
|
|
Find the optimal \(\mu\) in VDZ-BFD for each molecule and atom, making
|
|
a spline interpolation of the total energy wrt \(\mu\).
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">rows <span style="color: #008b8b;"><-</span> list()
|
|
j <span style="color: #008b8b;"><-</span> 0
|
|
<span style="color: #a020f0;">for</span> (mol <span style="color: #a020f0;">in</span> levels(ref$<span style="color: #8b2252;">"Molecule"</span>) )
|
|
{
|
|
data <span style="color: #008b8b;"><-</span> subset(raw_data, (Method == <span style="color: #8b2252;">"DMC"</span> & Basis == <span style="color: #8b2252;">"VDZ-BFD"</span> & Molecule == mol & Mu != <span style="color: #8b2252;">"opt"</span>))
|
|
data$<span style="color: #8b2252;">"Mu"</span> <span style="color: #008b8b;"><-</span> as.numeric(levels(factor(data$<span style="color: #8b2252;">"Mu"</span>)))
|
|
vdz <span style="color: #008b8b;"><-</span> data[<span style="color: #8b2252;">"Mu"</span>]
|
|
vdz$<span style="color: #8b2252;">"X"</span> <span style="color: #008b8b;"><-</span> data$<span style="color: #8b2252;">"Mu"</span>/(data$<span style="color: #8b2252;">"Mu"</span>+1.)
|
|
vdz$<span style="color: #8b2252;">"E"</span> <span style="color: #008b8b;"><-</span> data$<span style="color: #8b2252;">"TotalEnergy"</span>
|
|
vdz$<span style="color: #8b2252;">"E.lo"</span> <span style="color: #008b8b;"><-</span> data$<span style="color: #8b2252;">"TotalEnergy"</span> - data$<span style="color: #8b2252;">"TotalEnergyErr"</span>
|
|
vdz$<span style="color: #8b2252;">"E.hi"</span> <span style="color: #008b8b;"><-</span> data$<span style="color: #8b2252;">"TotalEnergy"</span> + data$<span style="color: #8b2252;">"TotalEnergyErr"</span>
|
|
vdz$<span style="color: #8b2252;">"Basis"</span> <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"DZ"</span>
|
|
vdz$<span style="color: #8b2252;">"X"</span>[7] <span style="color: #008b8b;"><-</span> 1.
|
|
vdz$<span style="color: #8b2252;">"Mu"</span>[7] <span style="color: #008b8b;"><-</span> TeX(<span style="color: #8b2252;">"$\\infty$"</span>)
|
|
vdz.spline_int <span style="color: #008b8b;"><-</span> as.data.frame(spline(vdz$<span style="color: #8b2252;">"X"</span>, vdz$<span style="color: #8b2252;">"E"</span>, n=101))
|
|
vdz.spline_int_lo <span style="color: #008b8b;"><-</span> as.data.frame(spline(vdz$<span style="color: #8b2252;">"X"</span>, vdz$<span style="color: #8b2252;">"E.lo"</span>, n=101))
|
|
vdz.spline_int_hi <span style="color: #008b8b;"><-</span> as.data.frame(spline(vdz$<span style="color: #8b2252;">"X"</span>, vdz$<span style="color: #8b2252;">"E.hi"</span>, n=101))
|
|
Emin = min(vdz.spline_int)
|
|
i <span style="color: #008b8b;"><-</span> which(vdz.spline_int$y == Emin)
|
|
x <span style="color: #008b8b;"><-</span> vdz.spline_int$x[i]
|
|
Eerr <span style="color: #008b8b;"><-</span> (vdz.spline_int_hi$y - vdz.spline_int_lo$y)[i]
|
|
mu <span style="color: #008b8b;"><-</span> x / (1-x)
|
|
dat <span style="color: #008b8b;"><-</span> data.frame(<span style="color: #8b2252;">"Molecule"</span>=mol, <span style="color: #8b2252;">"Mu"</span>=mu, <span style="color: #8b2252;">"TotalEnergy"</span>=Emin, <span style="color: #8b2252;">"TotalEnergyErr"</span>=Eerr)
|
|
j <span style="color: #008b8b;"><-</span> j + 1
|
|
rows[[j]] <span style="color: #008b8b;"><-</span> dat
|
|
}
|
|
mu_opt = do.call(rbind, rows)
|
|
mu_opt
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
<pre class="example">
|
|
|
|
Molecule Mu TotalEnergy TotalEnergyErr
|
|
1 Be 0.9607843 -1.0079614 2.173233e-05
|
|
2 BeH 0.5625000 -1.5805161 4.068057e-04
|
|
3 C 2.8461538 -5.4320135 2.059806e-04
|
|
4 C2H2 2.1250000 -12.4978013 1.693722e-03
|
|
5 C2H4 2.0303030 -13.7496647 3.523223e-03
|
|
6 C2H6 2.0303030 -14.9862617 3.724296e-03
|
|
7 CH 2.1250000 -6.0641416 4.574218e-04
|
|
8 CH2_1A1 3.3478261 -6.7168953 1.009787e-03
|
|
9 CH2_3B1 3.1666667 -6.7315432 8.764694e-04
|
|
10 CH3 1.2727273 -7.4162297 5.308939e-04
|
|
11 CH3Cl 3.5454545 -22.5123920 4.244907e-03
|
|
12 CH4 1.7777778 -8.0950234 7.120921e-04
|
|
13 Cl Inf -14.9623070 5.120000e-04
|
|
14 Cl2 2.5714286 -30.0152821 4.434831e-03
|
|
15 ClF Inf -39.2471030 2.942000e-03
|
|
16 ClO 2.7037037 -30.9557206 3.401803e-03
|
|
17 CN 2.3333333 -15.5136584 1.488025e-03
|
|
18 CO 2.4482759 -21.7422902 1.696402e-03
|
|
19 CO2 Inf -37.8388280 3.554000e-03
|
|
20 CS 3.7619048 -15.8228209 2.003207e-03
|
|
21 F 3.1666667 -24.1949308 7.392111e-04
|
|
22 F2 4.8823529 -48.4453257 4.050066e-03
|
|
23 H 0.0000000 -0.5000310 3.600000e-05
|
|
24 H2CO 2.7037037 -22.9171504 3.310751e-03
|
|
25 H2O 2.2258065 -17.2591427 1.461277e-03
|
|
26 H2O2 13.2857143 -33.2120191 4.669681e-03
|
|
27 H2S 2.4482759 -11.4106146 3.902506e-04
|
|
28 H3COH Inf -24.1332880 2.934000e-03
|
|
29 H3CSH 2.4482759 -18.2993314 4.556780e-03
|
|
30 HCl 3.3478261 -15.6303711 1.893109e-03
|
|
31 HCN 2.3333333 -16.2207532 1.825870e-03
|
|
32 HCO 2.0303030 -22.2673034 3.309960e-03
|
|
33 HF 2.3333333 -24.9104641 1.191899e-03
|
|
34 HOCl 4.5555556 -31.6166964 4.824617e-03
|
|
35 Li 1.0000000 -0.1963480 2.000000e-05
|
|
36 Li2 0.7241379 -0.4314668 3.606647e-05
|
|
37 LiF 2.5714286 -24.6088294 1.550953e-03
|
|
38 LiH 2.4482759 -0.7887656 3.051500e-05
|
|
39 N 3.0000000 -9.7986423 3.119161e-04
|
|
40 N2 2.1250000 -19.9524865 1.049009e-03
|
|
41 N2H4 2.1250000 -22.2699021 4.249432e-03
|
|
42 Na 0.6129032 -0.1821443 2.783626e-05
|
|
43 Na2 0.0000000 -0.3911310 1.820000e-04
|
|
44 NaCl 1.1276596 -15.3111605 5.178434e-03
|
|
45 NH 2.3333333 -10.4264841 7.975760e-04
|
|
46 NH2 2.1250000 -11.0809890 1.361988e-03
|
|
47 NH3 1.8571429 -11.7605194 3.873311e-04
|
|
48 NO 2.3333333 -25.9345353 2.074652e-03
|
|
49 O 2.7037037 -15.9017109 5.379650e-04
|
|
50 O2 4.2631579 -31.9858780 2.794749e-03
|
|
51 OH 2.8461538 -16.5657619 1.069541e-03
|
|
52 P 2.5714286 -6.4727488 3.693117e-04
|
|
53 P2 2.8461538 -13.1215881 2.096992e-03
|
|
54 PH2 Inf -7.7124550 8.060000e-04
|
|
55 PH3 Inf -8.3503240 1.756000e-03
|
|
56 S Inf -10.1249220 3.820000e-04
|
|
57 S2 6.6923077 -20.4034041 3.266097e-03
|
|
58 Si Inf -3.7651370 1.260000e-04
|
|
59 Si2 4.0000000 -7.6457229 9.500469e-04
|
|
60 Si2H6 3.5454545 -11.3730815 3.866939e-03
|
|
61 SiH2_1A1 6.1428571 -5.0079099 8.651497e-04
|
|
62 SiH2_3B1 7.3333333 -4.9746405 7.553294e-04
|
|
63 SiH3 Inf -5.6243160 1.250000e-03
|
|
64 SiH4 2.5714286 -6.2776917 9.959756e-04
|
|
65 SiO 3.7619048 -19.9634153 1.961472e-03
|
|
66 SO Inf -26.2122290 4.822000e-03
|
|
67 SO2 3.0000000 -42.2998947 6.613181e-03
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf269e8e" class="outline-3">
|
|
<h3 id="orgf269e8e"><span class="section-number-3">3.8</span> Figure MAD DZ TZ QZ</h3>
|
|
<div class="outline-text-3" id="text-3-8">
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">data <span style="color: #008b8b;"><-</span> data.frame(ref[<span style="color: #8b2252;">"Molecule"</span>])
|
|
data <span style="color: #008b8b;"><-</span> subset(raw_data, (Method == <span style="color: #8b2252;">"DMC"</span> & Basis == <span style="color: #8b2252;">"VDZ-BFD"</span> & AtomizationEnergy != 0.))
|
|
aggregate(ae.diff~Mu, na.omit(data), mad)
|
|
</pre>
|
|
</div>
|
|
|
|
<pre class="example">
|
|
|
|
Mu ae.diff
|
|
1 0.00 4.606710
|
|
2 0.25 4.038558
|
|
3 0.50 3.743644
|
|
4 1.00 5.417523
|
|
5 2.00 5.977186
|
|
6 5.00 6.176869
|
|
7 inf 7.631149
|
|
|
|
</pre>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-R">data <span style="color: #008b8b;"><-</span> subset(raw_data, (Method == <span style="color: #8b2252;">"DMC"</span> & AtomizationEnergy != 0.))
|
|
fill <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"#4271AE"</span>
|
|
line <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"#1F3552"</span>
|
|
d = data[c(<span style="color: #8b2252;">"Mu"</span>,<span style="color: #8b2252;">"ae.diff"</span>,<span style="color: #8b2252;">"Molecule"</span>,<span style="color: #8b2252;">"Basis"</span>)]
|
|
d$Mu <span style="color: #008b8b;"><-</span> factor(d$Mu)
|
|
|
|
labels <span style="color: #008b8b;"><-</span> as.character(c(<span style="color: #8b2252;">"0.00"</span>, <span style="color: #8b2252;">"0.25"</span>, <span style="color: #8b2252;">"0.50"</span>, <span style="color: #8b2252;">"1.00"</span>, <span style="color: #8b2252;">"2.00"</span>, <span style="color: #8b2252;">"5.00"</span>, <span style="color: #8b2252;">"$\\infty$"</span>) )
|
|
labels[7] <span style="color: #008b8b;"><-</span> TeX(labels[7])
|
|
labels[8] <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"Optimal"</span>
|
|
p <span style="color: #008b8b;"><-</span> ggplot(d, aes(x=Basis, y=ae.diff, color=Mu))
|
|
p <span style="color: #008b8b;"><-</span> p + scale_x_discrete(name=<span style="color: #8b2252;">"Basis set"</span>, limits=c(<span style="color: #8b2252;">"VDZ-BFD"</span>, <span style="color: #8b2252;">"VTZ-BFD"</span>, <span style="color: #8b2252;">"VQZ-BFD"</span>),
|
|
labels=c(<span style="color: #8b2252;">"VDZ-BFD"</span>, <span style="color: #8b2252;">"VTZ-BFD"</span>, <span style="color: #8b2252;">"VQZ-BFD"</span>)
|
|
)
|
|
p <span style="color: #008b8b;"><-</span> p + scale_y_continuous(name = TeX(<span style="color: #8b2252;">"Error (kcal/mol)"</span>))
|
|
p <span style="color: #008b8b;"><-</span> p + scale_colour_discrete(name = expression(mu),
|
|
labels = labels)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_boxplot(varwidth=<span style="color: #228b22;">FALSE</span>,alpha = 1, outlier.shape = 3)
|
|
p <span style="color: #008b8b;"><-</span> p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0)
|
|
p <span style="color: #008b8b;"><-</span> p + theme(text = element_text(size = 20, family=<span style="color: #8b2252;">"Times"</span>))
|
|
p
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="figure">
|
|
<p><img src="file:///tmp/babel-eZHQur/figuresAk1pS.png" alt="figuresAk1pS.png" />
|
|
</p>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
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<pre class="src src-R">pdf(<span style="color: #8b2252;">"../Manuscript/g2-dmc.pdf"</span>, family=<span style="color: #8b2252;">"Times"</span>, width=16, height=5)
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p
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dev.off()
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</pre>
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</div>
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</div>
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</div>
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<div id="outline-container-orgdce1c0a" class="outline-3">
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<h3 id="orgdce1c0a"><span class="section-number-3">3.9</span> Figure Ndet DZ TZ QZ</h3>
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<div class="outline-text-3" id="text-3-9">
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<div class="org-src-container">
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<pre class="src src-R">data <span style="color: #008b8b;"><-</span> subset(raw_data, (Method == <span style="color: #8b2252;">"DMC"</span> & AtomizationEnergy != 0. & Mu != <span style="color: #8b2252;">"opt"</span>))
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fill <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"#4271AE"</span>
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line <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"#1F3552"</span>
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d = data[c(<span style="color: #8b2252;">"Mu"</span>,<span style="color: #8b2252;">"Ndet"</span>,<span style="color: #8b2252;">"Molecule"</span>,<span style="color: #8b2252;">"Basis"</span>)]
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d$Mu <span style="color: #008b8b;"><-</span> factor(d$Mu)
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labels <span style="color: #008b8b;"><-</span> as.character(c(<span style="color: #8b2252;">"0.00"</span>, <span style="color: #8b2252;">"0.25"</span>, <span style="color: #8b2252;">"0.50"</span>, <span style="color: #8b2252;">"1.00"</span>, <span style="color: #8b2252;">"2.00"</span>, <span style="color: #8b2252;">"5.00"</span>, <span style="color: #8b2252;">"$\\infty$"</span>) )
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labels[7] <span style="color: #008b8b;"><-</span> TeX(labels[7])
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labels[8] <span style="color: #008b8b;"><-</span> <span style="color: #8b2252;">"Optimal"</span>
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p <span style="color: #008b8b;"><-</span> ggplot(d, aes(x=Basis, y=Ndet, color=Mu))
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p <span style="color: #008b8b;"><-</span> p + scale_x_discrete(name=<span style="color: #8b2252;">"Basis set"</span>, limits=c(<span style="color: #8b2252;">"VDZ-BFD"</span>, <span style="color: #8b2252;">"VTZ-BFD"</span>, <span style="color: #8b2252;">"VQZ-BFD"</span>),
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labels=c(<span style="color: #8b2252;">"VDZ-BFD"</span>, <span style="color: #8b2252;">"VTZ-BFD"</span>, <span style="color: #8b2252;">"VQZ-BFD"</span>)
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)
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p <span style="color: #008b8b;"><-</span> p + scale_y_continuous(name = TeX(<span style="color: #8b2252;">"Number of determinants"</span>), trans = <span style="color: #8b2252;">"log10"</span>,
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breaks = c(1, 10, 100, 1000, 1e4, 1e5, 1e6, 1e7),
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labels = c(<span style="color: #8b2252;">"1"</span>, <span style="color: #8b2252;">"10"</span>, <span style="color: #8b2252;">"100"</span>, <span style="color: #8b2252;">"1000"</span>, TeX(<span style="color: #8b2252;">"10^4"</span>), TeX(<span style="color: #8b2252;">"10^5"</span>), TeX(<span style="color: #8b2252;">"10^6"</span>), TeX(<span style="color: #8b2252;">"10^7"</span>)))
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p <span style="color: #008b8b;"><-</span> p + scale_colour_discrete(name = expression(mu),
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labels = labels)
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p <span style="color: #008b8b;"><-</span> p + geom_boxplot(varwidth=<span style="color: #228b22;">FALSE</span>,alpha = 1, outlier.shape = 3)
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p <span style="color: #008b8b;"><-</span> p + geom_point(position = position_dodge(.75), alpha=.2, size=3, stroke=0)
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p <span style="color: #008b8b;"><-</span> p + theme(text = element_text(size = 20, family=<span style="color: #8b2252;">"Times"</span>))
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p
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</pre>
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</div>
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<div class="figure">
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<p><img src="file:///tmp/babel-eZHQur/figure4HIIzA.png" alt="figure4HIIzA.png" />
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</p>
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</div>
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<div class="org-src-container">
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<pre class="src src-R">pdf(<span style="color: #8b2252;">"../Manuscript/g2-ndet.pdf"</span>, family=<span style="color: #8b2252;">"Times"</span>, width=16, height=5)
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p
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dev.off()
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</pre>
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</div>
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</div>
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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, Emmanuel Giner, Anouar Benali, Pierre-François Loos</p>
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<p class="date">Created: 2020-08-23 Sun 16:36</p>
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<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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