Molecular/Periodic structures

Click on the ZPE corrected Binding Energy value to display on the Jmol applet, and start to use Jmol, the complex between the adsorbed molecule and the water surface/cluster. The Values are in kJ/mol unit.

The molecular BE are computed at ONIOM(DLPNO-CCSD(T)/aug-cc-pvtz:xTB-GFN2)//ONIOM(B97-3c:xTB-GFN2) level meanwhile the periodic at full B97-3c. To see the zone treated with higher accuracy via ONIOM method click on "QM zone".

In order to identified the adsorbed water molecule from the H2Os surface molecules, the O of the adsorbed molecules it is replace with N.

The bare water cluster used in the molecular cases and the periodic surface can be display clicking respectivetly on this link and this link.

H2O NH3 CH3OH
Sample BH(0) Sample BH(0) Sample BH(0)
1 30.89 - QM zone 1 24.30 - QM zone 1 20.33 - QM zone
2 44.58 - QM zone 2 34.07 - QM zone 2 35.89 - QM zone
3 56.55 - QM zone 3 44.45 - QM zone 3 55.07 - QM zone
Ads 50.37 Ads 55.22 Ads 60.11
Des 71.13