ArticleJournal of chemical theory and computation2020
Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Evaluating 2D and 3D graph encoders for infrared-based organic structure verification.Digital discovery · 2026Article
- Photophysical Properties of Free, Zinc‑, and Pyridine- Chlorin e6 Trimethyl Ester: A Computational Study with Vibrational Effects.ACS omega · 2026Article
- Transfer-Learning Deep Raman Models Using Semiempirical Quantum Chemistry.Journal of chemical information and modeling · 2025Article
- Elucidating reactive sugar-intermediates by mass spectrometry.Communications chemistry · 2025Review
- Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman-Ohno Function.Journal of chemical theory and computation · 2025Article
- Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks.Journal of chemical information and modeling · 2025Article
- Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction.npj computational materials · 2025Article
- Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials.Journal of chemical theory and computation · 2024Article
- Molecular Pseudorotation in Phthalocyanines as a Tool for Magnetic Field Control at the Nanoscale.Journal of the American Chemical Society · 2024Article
- UV Laser-Induced Photodecomposition of Matrix-Isolated Salicylhydroxamic Acid: Identification of New Isocyanate Complexes.Molecules (Basel, Switzerland) · 2024Article
- Artificial design of organic emittersChemical science · 2024Article
- AnAnalytical chemistry · 2023Article
- Best-Practice DFT Protocols for Basic Molecular Computational Chemistry.Angewandte Chemie (International ed. in English) · 2022Review
- High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra.Analytical chemistry · 2021Article
- Calculation of absolute molecular entropies and heat capacities made simple.Chemical science · 2021Article
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3 authors.
Funding
Abstract
Vibrational spectroscopy is a valuable and widely used analytical tool for the characterization of chemical substances. We investigate the performance of semiempirical quantum mechanical GFN tight-binding and force-field methods for the calculation of gas-phase infrared spectra in comparison to experiment and low-cost (B3LYP-3c) density functional theory. A data set of 7247 experimental references was used to evaluate method performance based on automatic spectra comparison. Various quantitative spectral similarity measures were employed for the comparison between theory and experiment and for determining empirical scaling factors. It is shown that the scaling of atomic masses provides an accurate yet simple alternative to standard global frequency scaling in density functional theory (DFT) and semiempirical calculations. Furthermore, the method performance for 58 exemplary transition metal complexes was investigated. The efficient DFT composite method B3LYP-3c, that was introduced in the course of this work, was found to be excellently suited for general IR spectra calculations. The GFN1- and GFN2-xTB tight-binding methods clearly outperformed the PMx competitors. Conformational changes were investigated for a subset of the data and are found to have a mediocre strong influence on the simulated spectra suggesting that the corresponding elaborate sampling steps may be neglected in automated compound identification workflows.
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