Open Access

Table 3

Relative energies (kcal mol−1) for the reaction profile given in Fig. 3 for OH(2Π) + OH(2 Π) → H2O(1A1) + O(3 P) in presence of H2Odimer.

System MPW1K/aug-cc-pVTZ MPWB1K/aug-cc-pVTZ CCSD(T)/aug-cc-pVTZ



Ee E0 Ee E0 Ee E0
H2Odimer...OH + OH 0.00 0.00 0.00 0.00 0.00 0.00
OH...H2Odimer...OH −9.90 −7.63 −9.22 −7.23 −7.25 −4.93
OH...OH...H2Odimer (TS) 0.74 0.12 −0.59 −1.55 −0.68 −1.22
H2Otrimer...O(3P) −18.23 −14.64 −20.33 −15.98 −21.69 −18.21
[H2O]3 + O(3P) −16.76 −13.53 −18.81 −15.54 −19.66 −16.62

Notes. Ee is the electronic energy, and E0 is the electronic + zero-point vibrational energy.

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.