Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR
-
- Marcelo T. de Oliveira
- Department of Chemistry and Physics, La Trobe Institute of Molecular Sciences, La Trobe University, Melbourne, Victoria 3086, Australia
-
- Júlia M. A. Alves
- Chemistry Institute of São Carlos, University of São Paulo, Avenida Trabalhador São Carlense 400, 13566-590 São Carlos, São Paulo, Brazil
-
- Ataualpa A. C. Braga
- Instituto de Química, Universidade de São Paulo, Avenida Prof. Lineu Prestes 748, 05508-000 São Paulo, Brazil
-
- David J. D. Wilson
- Department of Chemistry and Physics, La Trobe Institute of Molecular Sciences, La Trobe University, Melbourne, Victoria 3086, Australia
-
- Cristina A. Barboza
- Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, Warsaw 02-668, Poland
書誌事項
- 公開日
- 2021-10-12
- 権利情報
-
- https://doi.org/10.15223/policy-029
- https://doi.org/10.15223/policy-037
- https://doi.org/10.15223/policy-045
- DOI
-
- 10.1021/acs.jctc.1c00604
- 公開者
- American Chemical Society (ACS)
この論文をさがす
収録刊行物
-
- Journal of Chemical Theory and Computation
-
Journal of Chemical Theory and Computation 17 (11), 6876-6885, 2021-10-12
American Chemical Society (ACS)
