ArticleACS omega2018
Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods.
Article in ACS omega, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Hybrid QM/MM Simulations Confirm Zn(II) Coordination Sphere That Includes Four Cysteines from the P2 × 4R Head Domain.International journal of molecular sciences · 2021Article
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4 authors.
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Abstract
The connectivity-based hierarchy (CBH) protocol for computing accurate reaction enthalpies developed by Sengupta and Raghavachari is tested for fast ab initio methods (PBEh-3c, HF-3c, and HF/STO-3G), tight-binding density functional theory (DFT) methods (GFN-xTB, DFTB, and DFTB-D3), and neglect-of-diatomic-differential-overlap (NDDO)-based semiempirical methods (AM1, PM3, PM6, PM6-DH+, PM6-D2, PM6-D3H+, PM6-D3H4X, PM7, and OM2) using the same set of 25 reactions as in the original study. For the CBH-2 scheme, which reflects the change in the immediate chemical environment of all of the heavy atoms, the respective mean unsigned error relative to G4 for PBEh-3c, HF-3c, HF/STO-3G, GFN-xTB, DFTB-D3, DFTB, PM3, AM1, PM6, PM6-DH+, PM6-D3, PM6-D3H+, PM6-D3H4X, PM7, and OM2 are 1.9, 2.4, 3.0, 3.9, 3.7, 4.5, 4.8, 5.5, 5.4, 5.3, 5,4, 6.5, 5.3, 5.2, and 5.9 kcal/mol, with a single outlier removed for HF-3c, PM6, PM6-DH+, PM6-D3, PM6-D3H4X, and PM7. The increase in accuracy for the NDDO-based methods is relatively modest due to the random errors in predicted heats for formation.
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