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<H1>Exchange (X) and Correlation (C) functionals available in NWChem 5.0. GGA is the Generalized Gradient Approximation, and Meta refers to Meta-GGAs. The column 2nd refers to second derivatives of the energy with respect to nuclear position.</H1>
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Functional </TD>
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<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> C </TD>
<TD ALIGN="CENTER"> GGA </TD>
<TD ALIGN="CENTER"> Meta </TD>
<TD ALIGN="CENTER"> Hybr. </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> 2nd </TD>
<TD ALIGN="CENTER"> Ref.</TD>
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<TT>slater </TT></FONT></TD>
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<TT>vwn_1 </TT></FONT></TD>
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<TT>vwn_2 </TT></FONT></TD>
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<TT>vwn_3 </TT></FONT></TD>
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<TT>vwn_4 </TT></FONT></TD>
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<TT>vwn_5 </TT></FONT></TD>
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<TT>vwn_1_rpa</TT></FONT></TD>
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<TT>perdew81 </TT></FONT></TD>
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<TT>becke88 </TT></FONT></TD>
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<TT>xperdew91</TT></FONT></TD>
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<TT>xpbe96 </TT></FONT></TD>
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<TT>gill96 </TT></FONT></TD>
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<TT>optx </TT></FONT></TD>
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<TT>mpw91 </TT></FONT></TD>
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<TT>xft97 </TT></FONT></TD>
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<TT>rpbe </TT></FONT></TD>
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<TT>revpbe </TT></FONT></TD>
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<TT>xpw6b95 </TT></FONT></TD>
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<TT>xpwb6k </TT></FONT></TD>
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<TT>perdew86 </TT></FONT></TD>
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<TT>lyp </TT></FONT></TD>
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<TT>perdew91 </TT></FONT></TD>
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<TT>cpbe96 </TT></FONT></TD>
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<TT>cft97 </TT></FONT></TD>
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<TT>op </TT></FONT></TD>
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<TT>hcth </TT></FONT></TD>
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<TT>hcth120 </TT></FONT></TD>
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<TT>hcth147 </TT></FONT></TD>
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<TT>hcth407 </TT></FONT></TD>
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<TT>becke97gga1</TT></FONT></TD>
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<TT>hcthp14 </TT></FONT></TD>
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<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[21]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>ft97 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[24]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>htch407p </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[27]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>bop </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[31]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>pbeop </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[32]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>xpkzb99 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[26]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>cpkzb99 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[26]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>xtpss03 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[28]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>ctpss03 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[28]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>bc95 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[33]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>cpw6b95 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[36]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>cpwb6k </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[36]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>xm05 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[37]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>cm05 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[37]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>xm05-2x </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[38]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>cm05-2x </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[38]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>xctpssh </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[28]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>bb1k </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[34]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>mpw1b95 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[35]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>mpwb1k </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[35]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>pw6b95 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[36]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>pwb6k </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[36]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>m05 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[37]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>m05-2x </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="CENTER"><IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[38]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>beckehandh</TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> Y </TD>
<TD ALIGN="CENTER">[13]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>b3lyp </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> Y </TD>
<TD ALIGN="CENTER">[14]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>acm </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> Y </TD>
<TD ALIGN="CENTER">[14]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>becke97 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[15]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>becke97-1</TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[15]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>becke97-2</TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[22]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>becke97-3</TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[30]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>becke98 </TT></FONT></TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
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<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> N </TD>
<TD ALIGN="CENTER">[16]</TD>
</TR>
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<TT>pbe0 </TT></FONT></TD>
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<TD ALIGN="CENTER"> </TD>
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WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
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ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> Y </TD>
<TD ALIGN="CENTER">[17]</TD>
</TR>
<TR><TD ALIGN="LEFT">
<TT>mpw1k </TT></FONT></TD>
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<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=3> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
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ALT="$\star$"> </TD>
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WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
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ALT="$\star$"> </TD>
<TD ALIGN="CENTER"> </TD>
<TD ALIGN="CENTER"> <IMG
WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0"
SRC="img112.gif"
ALT="$\star$"> </TD>
<TD ALIGN="LEFT" VALIGN="TOP" WIDTH=10> Y </TD>
<TD ALIGN="CENTER">[25]</TD>
</TR>
</TABLE>
<A NAME="tablexc"></A>
</DIV></TD></TR>
</TABLE>
</DIV><P>
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<P>
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Dunyou Wang
2006-10-24
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