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Date: Tue Jun 13 11:26:24 2023
<HTML>
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<TITLE> Errors in Heat of Formation </TITLE></HEAD>
<H2 ALIGN="CENTER"> Errors in Calculated Heats of Interaction in Kcal/mol for Dimers of Water set
</H3> <p align="center">(<a href="../index.html">Home</a> <a href="Accuracy%20of%20PM6-ORG%20PM6-D3H4X%20and%20PM7.html">Accuracy</a>
<a href="../Manual/index.html">Manual</a>)
<p align="center"> <P ALIGN="CENTER"><CENTER><TABLE CELLSPACING=0 BORDER=1
CELLPADDING=7 WIDTH=900>
<TR> <TD>Empirical </TD><TD> <p align="center"> Name
</TD><TD><P ALIGN="CENTER">Expt. </TD>
<TD><P ALIGN="CENTER"> PM6-ORG </TD>
<TD><P ALIGN="CENTER"> PM6-D3H4X </TD>
<TD><P ALIGN="CENTER"> PM6-D3H4 </TD>
<TD><P ALIGN="CENTER"> PM6 </TD>
<TD><P ALIGN="CENTER"> PM7 </TD>
<TR> <TD> H4O2 </TD><TD>Water dimer Structure 1 (Non-planar open Cs)</TD><TD><p align="right"> -5.00</TD>
<TD><p align="right"> 0.30</TD>
<TD><p align="right"> -0.22</TD>
<TD><p align="right"> -0.22</TD>
<TD><p align="right"> 1.04</TD>
<TD><p align="right"> 0.30</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%202%20(open%20ci)_jmol.html">Water dimer Structure 2 (Open Ci)</a></TD><TD><p align="right"> 0.52</TD>
<TD><p align="right"> 0.36</TD>
<TD><p align="right"> 0.22</TD>
<TD><p align="right"> 0.22</TD>
<TD><p align="right"> 0.31</TD>
<TD><p align="right"> 0.36</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%203%20(planar%20open%20cs)_jmol.html">Water dimer Structure 3 (Planar Open Cs)</a></TD><TD><p align="right"> 0.57</TD>
<TD><p align="right"> 0.24</TD>
<TD><p align="right"> -0.04</TD>
<TD><p align="right"> -0.04</TD>
<TD><p align="right"> 0.09</TD>
<TD><p align="right"> 0.24</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%204%20(cyclic%20ci)_jmol.html">Water dimer Structure 4 (Cyclic Ci)</a></TD><TD><p align="right"> 0.70</TD>
<TD><p align="right"> 0.13</TD>
<TD><p align="right"> 0.53</TD>
<TD><p align="right"> 0.53</TD>
<TD><p align="right"> -0.41</TD>
<TD><p align="right"> 0.13</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%205%20(cyclic%20c2)_jmol.html">Water dimer Structure 5 (Cyclic C2)</a></TD><TD><p align="right"> 0.95</TD>
<TD><p align="right"> 0.45</TD>
<TD><p align="right"> 0.76</TD>
<TD><p align="right"> 0.76</TD>
<TD><p align="right"> -0.18</TD>
<TD><p align="right"> 0.45</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%206%20(cyclic%20c2h)_jmol.html">Water dimer Structure 6 (Cyclic C2h)</a></TD><TD><p align="right"> 0.99</TD>
<TD><p align="right"> 0.52</TD>
<TD><p align="right"> 0.51</TD>
<TD><p align="right"> 0.51</TD>
<TD><p align="right"> -0.40</TD>
<TD><p align="right"> 0.52</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%207%20(triply%20hydrogen%20bonded%20cs)_jmol.html">Water dimer Structure 7 (Triply Hydrogen Bonded</a></TD><TD><p align="right"> 1.81</TD>
<TD><p align="right"> -1.88</TD>
<TD><p align="right"> 0.34</TD>
<TD><p align="right"> 0.34</TD>
<TD><p align="right"> -0.88</TD>
<TD><p align="right"> -1.88</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%208%20(non-planar%20bifurcated%20c2v)_jmol.html">Water dimer Structure 8 (Non-planar Bifurcated</a></TD><TD><p align="right"> 3.57</TD>
<TD><p align="right"> -1.31</TD>
<TD><p align="right"> 0.25</TD>
<TD><p align="right"> 0.25</TD>
<TD><p align="right"> -0.90</TD>
<TD><p align="right"> -1.31</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%209%20(non-planar%20bifurcated%20c2v)_jmol.html">Water dimer Structure 9 (Non-planar Bifurcated</a></TD><TD><p align="right"> 1.79</TD>
<TD><p align="right"> -1.75</TD>
<TD><p align="right"> 0.11</TD>
<TD><p align="right"> 0.11</TD>
<TD><p align="right"> -1.06</TD>
<TD><p align="right"> -1.75</TD>
<TR> <TD> H4O2 </TD><TD><a href="data_molecules/water%20dimer%20structure%2010%20(planar%20bifurcated%20c2v)_jmol.html">Water dimer Structure 10 (Planar Bifurcated C2v</a></TD><TD><p align="right"> 2.71</TD>
<TD><p align="right"> -1.82</TD>
<TD><p align="right"> -0.18</TD>
<TD><p align="right"> -0.18</TD>
<TD><p align="right"> -1.29</TD>
<TD><p align="right"> -1.82</TD>
</TABLE> <BR>
<center>
<table border="1" cellpadding="0" cellspacing="0" style="border-collapse: collapse; border-width: 0" bordercolor="#111111" width="52%">
<tr>
<td width="100%" style="border-style: none; border-width: medium">
<p align="left">Source of the reference data:
Tschumper, G. S., et al. (2002). "Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses." The Journal of chemical physics 116(2): 690-701.
</p>
<p align="left"> (The geometry of "Water dimer Structure 1 (Non-planar open Cs)" can be seen
<a href="data_molecules/02_water_dimer_jmol.html">here</a>.)
<p align="left">The lowest-energy conformation of the water dimer is
Structure 1. This is 5.0 Kcal/mol more stable than the two separate water molecules. </p>
<p align="left">The energies of the other conformers, Structures
2-10, are all relative to Structure 1. </td>
</tr>
</table>
</center>
</HTML>