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Gaussian Job Archive for FH11O5

dataset

posted on 2015-02-27, 21:30 authored by Henry S. RzepaHenry S. Rzepa

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

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Organic chemistry not elsewhere classified

Keywords

InChI=1S/FH.5H2O/h1H;5*1H2 wb97xd/6-311++g(2d,2p)Freq opt=(calcfc,cartesian,maxcycles=500)RwB97XD/6-311++G(2d,2p GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N FH11O5 O.F.O.O.O.O InChIKey=BVWBSFRDTZSEDA-UHFFFAOYSA-N geo Organic Chemistry

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