Automating the IRC‐Analysis within Eyringpy

Abstract

To analyze the evolution of a chemical property along the reaction path, it is necessary to extract all the information from a set of electronic structure computations. However, this process is time-consuming and prone to human error. Here we introduce intrinsic reaction coordinate (IRC)-Analysis, a new extension in Eyringpy, to monitor the evolution of chemical properties along the intrinsic reaction coordinate, including the complete reaction force analysis. IRC-Analysis collects the entire data set for each snapshot of the reaction coordinate, avoiding human error in data capture, and allowing the study of several chemical reactions in seconds. Eyringpy is written in Python, has a simple input format, and no programming skills are required.Python's Matplotlib library is used for plotting the evolution of the properties along the reaction coordinate. This version can analyze the evolution of bond distances, angles, Wiberg bond indices, natural charges, dipole moments, and orbital energies (and related properties).

SurfinPES: Performing automated analysis of activation strain, energy decomposition, and reaction force

“…In this section, we focus on two key approaches: ASM and EDA. The RFA model was discussed in our previous work [17], including its applications and implementation within Eyringpy. To better understand the RFA theory, the reader is referred to the very accessible reviews by Toro-Labbe [18,19].…”

“…A detailed description of the input file and its keywords can be found in Eyringpy's user manual. Previous work has specified keywords related to RFA and primitive property evolution [17].…”

Revisiting the formation mechanism of diarylamines via Smiles rearrangement

“…[ 20 ] The temperature effects over the Smiles rearrangement reaction barriers and rate constants are analyzed using the Eyringpy package. [ 21,22 ] This Python‐based program calculates thermochemical properties and rate constants for reactions in the gas phase and in solution from the partition functions at different temperatures. Eyringpy uses the thermodynamic form of the reaction rate constant ( k ), which is based on the transition state theory (TST) [ 23,24 ] and is given by where k B is the Boltzmann constant, T is the temperature, h is Planck constant, R is the gas constant, and Δ G ‡ is the Gibbs energy of activation.…”

Acid Dissociation in (HX)n(H2O)nClusters (X=F, Cl, Br, I;n=2, 3)**

“…[36] Temperature effects were analyzed using Eyringpy 2.0. [37][38][39] Wiberg bond indices (WBI) [40] were computed to examine the different interactions. Stern-Limbach [41] plots were used to correlate the symmetry and hydrogen bond lengths.…”

“…All computations were done using Gaussian 09 (revision D.01) [36] . Temperature effects were analyzed using Eyringpy 2.0 [37–39] …”