xyz structure files of dimers of TEMPO and (ortho-/para-chlorinated) benzyl alcohol
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https://data.goettingen-research-online.de/citation?persistentId=doi:10.25625/GMZZ6E
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Provided are the xyz structure files at B3LYP-D3(BJ,abc)/def2-QZVP level for the following dimers: - TEMPO + benzyl alcohol: t, o, p, o' - TEMPO + 4-chlorobenzyl alcohol: t, o, p - TEMPO + 2-chlorobenzyl alcohol: o, t, o', t', o'' The abbreviations hereby stand for t=tight, o=open, p=plane. The ' added to o, t and p marks an energetically higher structure with the same structural motif. (See related publication for definition of the structure types)
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GRO.data
创建时间:
2024-11-14



