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About the statistical analysis of theoretically calculated values

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Abstract

From examples of our papers, we will show that theoretically calculated properties’, mainly spin-spin coupling constants, dependence with the distance presents a profile that is similar to the Morse potential energy function. This kind of function should be preferred to polynomial regression models.

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Funding

This work was carried out with financial support from the Ministerio de Economía, Industria y Competitividad of Spain (Project No. CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid (S2013/MIT2841, Fotocarbon). Computer, storage, and other resources from the CTI (CSIC) are gratefully acknowledged.

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Authors and Affiliations

  1. Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006, Madrid, Spain

    José Elguero

  2. MIVEGEC. - UMR (CNRS/IRD/UM) 5290, 900 rue Jean-François Breton, 34090, Montpellier, France

    Eric Elguero

Authors
  1. José Elguero
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  2. Eric Elguero
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Correspondence to José Elguero.

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Elguero, J., Elguero, E. About the statistical analysis of theoretically calculated values. Struct Chem 30, 283–287 (2019). https://doi.org/10.1007/s11224-018-1201-6

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  • DOI: https://doi.org/10.1007/s11224-018-1201-6

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