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Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes
This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6–311++G(d,p) basis set. In total, 1504 structures of halobenzenes...
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| Publicado no: | Data Brief |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7114895/ https://ncbi.nlm.nih.gov/pubmed/32258270 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2020.105386 |
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