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Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory Methodologies
Open accessAbstract
A set of benchmark results for the geometries, binding energies, and protonation affinities of 24 complexes of small organic ligands with Ca(II) is provided. The chosen level of theory is CCSD(T)/CBS obtained by means of a composite procedure. The performance of four density functionals, namely, PW91, PBE, B3LYP, and TPSS and several Pople-type basis sets, namely, 6-31G(d), 6-31+G(d), 6-31+G(2d,p) and 6-311+G(d) have been assessed. Additionally, the nature of the metal ligand bonding has been analyzed by means of the Symmetry Adapted Perturbation Theory (SAPT). We have found that the B3LYP hybrid functional, in conjunction with either the polarized double-ζ 6-31+G(2d,p) or the triple-ζ 6-311+G(d) basis sets, yields the closest results compared to the benchmark data. The SAPT analysis stresses the importance of induction effects in the binding of these complexes and suggests that consideration of classical electrostatic contributions alone may not be reliable enough for the prediction of relative binding energies for Ca(II) complexes.
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“The largest two basis sets, 6-311++G(2d,2p) and aug-cc-pVTZ, appear to be near reasonable basis set convergence thresholds for the chosen density functionals (e.g., Molnar et al., 2009; Bryantsev et al., 2009; Suârez et al., 2011).”
From Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals (2020) · cites this paper as Suârez et al., 2011
In the citing paper
“The two largest basis sets, Dunning aug-cc-pVTZ and Pople 6311++G(2d,2p), appear to be near reasonable basis set convergence thresholds for the chosen density functionals (e.g., Molnar et al., 2009; Bryantsev et al., 2009; Suârez et al., 2011).”
From Theoretical constraints on the effects of added cations on clumped, oxygen, and carbon isotope signatures of dissolved inorganic carbon species and minerals (2020) · cites this paper as Suârez et al., 2011
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Metadata
- Authors
- Suárez, D., Rayón, V. M., Díaz, N., & Valdés, H.
- Affiliations
- Universidad de Oviedo (ES)
- Universidad de Valladolid (ES)
- Corresponding author
- Valdés, Haydée
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-09-28
- Volume
- 115
- Issue
- 41
- Pages
- 11331-11343
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2321454992
- Cited by
- 11
- References
- 75
- Citations by year
- 2026: 2 · 2024: 1 · 2019: 3 · 2017: 1 · 2014: 3 · 2013: 1
- FWCI
- 0.69
- Type
- journal article
- Language
- en
- Open access
- green
- hdl.handle.net
- Licence
- cc-by-nc-nd
- Locations
- The Journal of Physical Chemistry A (publishedVersion)
- PubMed (publishedVersion)
- Consultation of the Doctoral Thesis Database (TESEO) (Ministerio de Educación, Cultura y Deporte) (submittedVersion, cc-by-nc-nd)
- Funders
- Ministerio de Economía y Competitividad
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Physical Sciences › Chemistry › Organic Chemistry › Physical Organic Chemistry and Reaction Kinetics
- Keywords
- calcium(II) complexes, metal-ligand binding, density functional benchmarking, B3LYP, CCSD(T)/CBS, basis set effects, binding energy, symmetry-adapted perturbation theory, induction effects, electrostatic interactions, organic ligands
- MeSH terms
- Calcium, Hydroxides, Organometallic Compounds, Quantum Theory, Thermodynamics, Water
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