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Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3392-y
Abstract: Semiempirical methods pm6 and pm7 as well as density functional theory functionals exchange LSDA, exchange-correlation PW91 and PBE, hybrid B3LYP1 and PBE0 were compared for energy and geometry of thiophene, diethyl sulfide (DES) molecules and…
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Keywords:
pbe0 31g;
energy;
thiophene diethyl;
thiophene ... See more keywords