| 324 |
|
\hline |
| 325 |
|
& Calculated & Experimental \\ |
| 326 |
|
\hline |
| 327 |
< |
\multirow{2}{*}{\textbf{Pt-CO}} & \multirow{2}{*}{-1.84} & -1.4 \bibpunct{}{}{,}{n}{}{,} |
| 327 |
> |
\multirow{2}{*}{\textbf{Pt-CO}} & \multirow{2}{*}{-1.81} & -1.4 \bibpunct{}{}{,}{n}{}{,} |
| 328 |
|
(Ref. \protect\cite{Kelemen:1979}) \\ |
| 329 |
|
& & -1.9 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{Yeo}) \\ \hline |
| 330 |
|
\textbf{Au-CO} & -0.39 & -0.40 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{TPDGold}) \\ |
| 386 |
|
\textbf{Step} & \textbf{N}\textsubscript{M} & \textbf{N\textsubscript{CO}} & \textbf{Relative Energy} & \textbf{$\Delta$E/M} & \textbf{$\Delta$E/CO} \\ |
| 387 |
|
\hline |
| 388 |
|
Pt(557)-S & 480 & 0 & 0 & 0 & - \\ |
| 389 |
< |
Pt(557)-D & 480 & 0 & 114.783 & 0.239 & -\\ |
| 390 |
< |
Pt(557)-S & 480 & 40 & -124.546 & -0.259 & -3.114\\ |
| 391 |
< |
Pt(557)-D & 480 & 44 & -34.953 & -0.073 & -0.794\\ |
| 389 |
> |
Pt(557)-D & 480 & 0 & 119.788 & 0.2495 & -\\ |
| 390 |
> |
Pt(557)-S & 480 & 40 & -109.734 & -0.2286 & -2.743\\ |
| 391 |
> |
Pt(557)-D & 480 & 48 & -110.039 & -0.2292 & -2.292\\ |
| 392 |
|
\hline |
| 393 |
|
\hline |
| 394 |
|
Au(557)-S & 480 & 0 & 0 & 0 & - \\ |
| 395 |
< |
Au(557)-D & 480 & 0 & 79.572 & 0.166 & - \\ |
| 396 |
< |
Au(557)-S & 480 & 40 & -157.199 & -0.327 & -3.930\\ |
| 397 |
< |
Au(557)-D & 480 & 44 & -123.297 & -0.257 & -2.802 \\ |
| 395 |
> |
Au(557)-D & 480 & 0 & 83.853 & 0.1747 & - \\ |
| 396 |
> |
Au(557)-S & 480 & 40 & -253.604 & -0.5283 & -6.340\\ |
| 397 |
> |
Au(557)-D & 480 & 48 & -156.150 & -0.3253 & -3.253 \\ |
| 398 |
|
\hline |
| 399 |
|
\end{tabular} |
| 400 |
|
\label{tab:steps} |
