Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications
Abstract Density functional theory calculations of the 51 V hyperfine coupling (HFC) tensor A , have been completed for eighteen V IV O 2+ complexes with different donor set, electric charge and coordination geometry. A tensor was calculated with ORCA software with several functionals and basis sets...
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crwiley:10.1002/jcc.21862 2024-06-02T08:12:47+00:00 Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications Micera, Giovanni Garribba, Eugenio 2011 http://dx.doi.org/10.1002/jcc.21862 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.21862 https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.21862 https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.21862 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Journal of Computational Chemistry volume 32, issue 13, page 2822-2835 ISSN 0192-8651 1096-987X journal-article 2011 crwiley https://doi.org/10.1002/jcc.21862 2024-05-03T10:54:03Z Abstract Density functional theory calculations of the 51 V hyperfine coupling (HFC) tensor A , have been completed for eighteen V IV O 2+ complexes with different donor set, electric charge and coordination geometry. A tensor was calculated with ORCA software with several functionals and basis sets taking into account the spin‐orbit coupling contribution. The results were compared with those obtained with Gaussian 03 software using the half‐and‐half functional BHandHLYP and 6‐311g(d,p) basis set. The order of accuracy of the functionals in the prediction of A iso , A z and dipolar term A z,anis is BHandHLYP > PBE0 >> B3PW > TPSSh >> B3LYP >> BP86 > VWN5 (for A iso ), BHandHLYP > PBE0 >> B3PW > TPSSh > B3LYP >> BP86 > VWN5 (for A z ), B3LYP > PBE0 ∼ B3PW ∼ BHandHLYP >> TPSSh > BP86 ∼ VWN5 (for A z,anis ). The good agreement in the prediction of A z with BHandHLYP is due to a compensation between the overestimation of A iso and underestimation of A z,anis ( A z = A iso + A z,anis ), whereas among the hybrid functionals PBE0 performs better than the other ones. BHandHLYP functional and Gaussian software are recommended when the V IV O 2+ species contains only V‐O and/or V‐N bonds, whereas PBE0 functional and ORCA software for V IV O 2+ complexes with one or more VS bonds. Finally, the application of these methods to the coordination environment of V IV O 2+ ion in V‐proteins, like vanadyl‐substituted insulin, carbonic anhydrase, collagen and S‐adenosylmethionine synthetase, was discussed. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 Article in Journal/Newspaper Orca Wiley Online Library Journal of Computational Chemistry 32 13 2822 2835 |
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Abstract Density functional theory calculations of the 51 V hyperfine coupling (HFC) tensor A , have been completed for eighteen V IV O 2+ complexes with different donor set, electric charge and coordination geometry. A tensor was calculated with ORCA software with several functionals and basis sets taking into account the spin‐orbit coupling contribution. The results were compared with those obtained with Gaussian 03 software using the half‐and‐half functional BHandHLYP and 6‐311g(d,p) basis set. The order of accuracy of the functionals in the prediction of A iso , A z and dipolar term A z,anis is BHandHLYP > PBE0 >> B3PW > TPSSh >> B3LYP >> BP86 > VWN5 (for A iso ), BHandHLYP > PBE0 >> B3PW > TPSSh > B3LYP >> BP86 > VWN5 (for A z ), B3LYP > PBE0 ∼ B3PW ∼ BHandHLYP >> TPSSh > BP86 ∼ VWN5 (for A z,anis ). The good agreement in the prediction of A z with BHandHLYP is due to a compensation between the overestimation of A iso and underestimation of A z,anis ( A z = A iso + A z,anis ), whereas among the hybrid functionals PBE0 performs better than the other ones. BHandHLYP functional and Gaussian software are recommended when the V IV O 2+ species contains only V‐O and/or V‐N bonds, whereas PBE0 functional and ORCA software for V IV O 2+ complexes with one or more VS bonds. Finally, the application of these methods to the coordination environment of V IV O 2+ ion in V‐proteins, like vanadyl‐substituted insulin, carbonic anhydrase, collagen and S‐adenosylmethionine synthetase, was discussed. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 |
format |
Article in Journal/Newspaper |
author |
Micera, Giovanni Garribba, Eugenio |
spellingShingle |
Micera, Giovanni Garribba, Eugenio Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications |
author_facet |
Micera, Giovanni Garribba, Eugenio |
author_sort |
Micera, Giovanni |
title |
Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications |
title_short |
Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications |
title_full |
Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications |
title_fullStr |
Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications |
title_full_unstemmed |
Is the spin‐orbit coupling important in the prediction of the 51 V hyperfine coupling constants of V IV O 2+ species? ORCA versus Gaussian performance and biological applications |
title_sort |
is the spin‐orbit coupling important in the prediction of the 51 v hyperfine coupling constants of v iv o 2+ species? orca versus gaussian performance and biological applications |
publisher |
Wiley |
publishDate |
2011 |
url |
http://dx.doi.org/10.1002/jcc.21862 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.21862 https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.21862 https://onlinelibrary.wiley.com/doi/full-xml/10.1002/jcc.21862 |
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Orca |
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Orca |
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Journal of Computational Chemistry volume 32, issue 13, page 2822-2835 ISSN 0192-8651 1096-987X |
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http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1002/jcc.21862 |
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Journal of Computational Chemistry |
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32 |
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2822 |
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2835 |
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