Table 5 Effect of the functional used in the direct AIMD calculations on the time of π-stacking formation (in fs) in (Bz)2+ (no-H2O) and (Bz)2+-H2O (H2O). The CAM-B3LYP/6-311++G(d,p) optimized geometries were used as the initial geometries at time zero. The direct AIMD calculations were carried out using 6-31G(d) basis set.
From: Water-accelerated π-Stacking Reaction in Benzene Cluster Cation
Functional | H2O/fs | no-H2O/fs |
|---|---|---|
CAM-B3LYP | 594 | 922 |
APFD | 358 | 883 |
M062X | 436 | 871 |
B3LYP | 459 | 1223 |
M052X | 452 | 834 |
