Extended Data Fig. 3: Effect of molecular geometry on orbital delocalization and photoionization delays of (H2O)4s4.
From: Attosecond spectroscopy of size-resolved water clusters
The structures are obtained from AIMD time propagation at different times (see legend). AIMD are run using density-functional theory, the Turbomole software package, the B3-LYP density functional, the def2-TZVP basis and a temperature of T = 100 K.
