ArticleThe journal of physical chemistry. A2023
Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Completing the Spectral Mosaic of Chloromethane by Adding the CHDMolecules (Basel, Switzerland) · 2025Article
- The Radiative Efficiency and Global Warming Potential of HCFC-132b.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Hunting for Complex Organic Molecules in the Interstellar Medium: The Role of Accurate Low-Cost Theoretical Geometries and Rotational Constants.The journal of physical chemistry. A · 2023Article
- Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS).Journal of chemical theory and computation · 2023Article
- Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods.The journal of physical chemistry letters · 2023Article
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Authors and funding
4 authors.
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Abstract
The SE100 database collecting accurate equilibrium geometries of medium size molecules obtained by the semiexperimental (SE) approach has been extended to species containing Br and I atoms. This has allowed the determination of accurate linear regressions between DFT and SE values for all the main bonds and angles involving H, B, C, N, O, F, P, S, Cl, Br, and I atoms. An improved Nano-LEGO tool has been developed, which is based on suitable hybrid and double hybrid functionals and combines in a fully coherent way the templating molecule and linear regression approaches. A number of case studies show that the new Nano LEGO tool provides geometrical parameters on par with state-of-the-art composite wave function methods, but can be routinely applied to medium- to large-size molecules. The accuracy reached for structural parameters is mirrored on rotational constants that can be predicted with an average error within 0.2%.
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Registered trials
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