--- trunk/COonPt/COonPtAu.tex 2013/06/05 21:22:46 3892 +++ trunk/COonPt/COonPtAu.tex 2013/06/10 21:22:26 3893 @@ -324,7 +324,7 @@ an effect on binding energies and binding site prefere \hline & Calculated & Experimental \\ \hline - \multirow{2}{*}{\textbf{Pt-CO}} & \multirow{2}{*}{-1.84} & -1.4 \bibpunct{}{}{,}{n}{}{,} + \multirow{2}{*}{\textbf{Pt-CO}} & \multirow{2}{*}{-1.81} & -1.4 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{Kelemen:1979}) \\ & & -1.9 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{Yeo}) \\ \hline \textbf{Au-CO} & -0.39 & -0.40 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{TPDGold}) \\ @@ -386,15 +386,15 @@ Pt(557)-D & 480 & 0 & 114.783 & 0.239 & -\\ \textbf{Step} & \textbf{N}\textsubscript{M} & \textbf{N\textsubscript{CO}} & \textbf{Relative Energy} & \textbf{$\Delta$E/M} & \textbf{$\Delta$E/CO} \\ \hline Pt(557)-S & 480 & 0 & 0 & 0 & - \\ -Pt(557)-D & 480 & 0 & 114.783 & 0.239 & -\\ -Pt(557)-S & 480 & 40 & -124.546 & -0.259 & -3.114\\ -Pt(557)-D & 480 & 44 & -34.953 & -0.073 & -0.794\\ +Pt(557)-D & 480 & 0 & 119.788 & 0.2495 & -\\ +Pt(557)-S & 480 & 40 & -109.734 & -0.2286 & -2.743\\ +Pt(557)-D & 480 & 48 & -110.039 & -0.2292 & -2.292\\ \hline \hline Au(557)-S & 480 & 0 & 0 & 0 & - \\ -Au(557)-D & 480 & 0 & 79.572 & 0.166 & - \\ -Au(557)-S & 480 & 40 & -157.199 & -0.327 & -3.930\\ -Au(557)-D & 480 & 44 & -123.297 & -0.257 & -2.802 \\ +Au(557)-D & 480 & 0 & 83.853 & 0.1747 & - \\ +Au(557)-S & 480 & 40 & -253.604 & -0.5283 & -6.340\\ +Au(557)-D & 480 & 48 & -156.150 & -0.3253 & -3.253 \\ \hline \end{tabular} \label{tab:steps}