Open Access
Table 4
Relative energies at the MPWB1K (kcal mol−1) for the reaction profile given in Fig. 4 for OH(2Π) + OH(2 Π) → H2O(1A1) + O(3 P) in presence of water bilayers.
| Single bilayer 24 molecules(1-L) | Double bilayer 48 molecules(2-L) | |||||||
|---|---|---|---|---|---|---|---|---|
| aug-cc-pVTZ | 6-311++G(3df,2p) | 6-311++G(3df,2p | 6-311++G(3df,2p | |||||
| no opt | no opt | no opt | 6 H2O opt | |||||
| Ee | E0 | Ee | E0 | Ee | E0 | Ee | E0 | |
| [Layer-OH](2A) + OH(2Π) | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| [Layer-OH-OH](3A) | −13.9 | −11.8 | −14.2 | −12.1 | −13.6 | −11.4 | −9.7 | −7.5 |
| [Layer-TS](3A) | −0.8 | −1.7 | −0.9 | −1.8 | −0.6 | −1.6 | −0.6 | −1.2 |
| [Layer-H2O] -O(3P) | −21.1 | −17.5 | −21.7 | −18.1 | −21.6 | −18.2 | −21.4 | −17.6 |
| [Layer-H2O](2A) + O(3P) | −18.1 | −15.2 | −18.2 | −15.3 | −18.6 | −15.6 | −17.2 | −13.8 |
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.