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Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels
[Image: see text] We benchmark various quantum chemical methods for calculating the optical absorption in planar boron wheel clusters. The geometries of neutral planar boron wheels B(7), B(8), and B(9) clusters are optimized at the coupled-cluster singles doubles level of theory. The optical absorpt...
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| Udgivet i: | ACS Omega |
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| Hovedforfatter: | |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American Chemical Society
2016
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6640779/ https://ncbi.nlm.nih.gov/pubmed/31457148 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.6b00159 |
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