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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...
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| Udgivet i: | Angew Chem Int Ed Engl |
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| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
John Wiley and Sons Inc.
2017
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5582598/ https://ncbi.nlm.nih.gov/pubmed/28452424 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/anie.201611308 |
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