Table 3 Effects of initial geometries and levels of theory used in the calculations on the time of π-stacking formation (in fs) in (Bz)2+ (no-H2O) and (Bz)2+-H2O (H2O). Abbreviation “initial geom.” indicates the level of theory used in the geometry optimization of the neutral system. This structure was used as the initial geometry used in the direct AIMD calculation at time zero.
From: Water-accelerated π-Stacking Reaction in Benzene Cluster Cation
direct AIMD | initial geom. | H2O/fs | no-H2O/fs |
|---|---|---|---|
cam-631 [a] | cam++G [b] | 594 | 922 |
cam-cc-pVDZ [c] | cam++G | 481 | 1068 |
10 K distribution | cam++G | 457 (average) | 691 (average) |
