Tunneling in experiments (TUNNEX) is a free open‐source program with an easy‐to‐use graphical user interface to simplify the process of Wentzel‐Kramers‐Brillouin (WKB) computations. TUNNEX aims at experimental chemists with basic… Click to show full abstract
Tunneling in experiments (TUNNEX) is a free open‐source program with an easy‐to‐use graphical user interface to simplify the process of Wentzel‐Kramers‐Brillouin (WKB) computations. TUNNEX aims at experimental chemists with basic knowledge of computational chemistry, and it offers the computation of tunneling half‐lives, visualization of data, and exporting of graphs. It also provides a helper tool for executing the zero‐point vibrational energy correction along the path. The program also enables computing high‐level single points along the intrinsic reaction path. TUNNEX is available at https://github.com/prs-group/TUNNEX. As the WKB approximation usually overestimates tunneling half‐lives, it can be used to screen tunneling processes before proceeding with elaborate kinetic experiments or higher‐level tunneling computations such as instanton theory and small curvature tunneling approaches. © 2018 Wiley Periodicals, Inc.
               
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