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When publishing results obtained from use of the Basis Set Exchange software, please cite:

  • A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community. Benjamin P. Pritchard, Doaa Altarawy, Brett Didier, Tara D. Gibson, Theresa L. Windus. 2019, Manuscript in Preparation

For citing the previous EMSL/PNNL Basis Set Exchange, please cite the following references:

  • The Role of Databases in Support of Computational Chemistry Calculations Feller, D., J. Comp. Chem. 1996, 17(13), 1571-1586.
  • Basis Set Exchange: A Community Database for Computational Sciences Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus, T.L. J. Chem. Inf. Model. 2007, 47(3), 1045-1052, doi:10.1021/ci600510j.