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Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?
Theoreticians and experimentalists should work together more closely to establish reliable rankings and benchmarks for quantum chemical methods. Comparison to carefully designed experimental benchmark data should be a priority. Guidelines to improve the situation for experiments and calculations are...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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John Wiley and Sons Inc.
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5582598/ https://www.ncbi.nlm.nih.gov/pubmed/28452424 http://dx.doi.org/10.1002/anie.201611308 |