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Gaussian Job Archive for C11H19Cl2NaO5S

dataset

posted on 2012-08-10, 06:32 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

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InChI=1S/C7H7S.C4H4Cl2O.Na.4H2O.H/c1-6-2-4-7(8)5-3-6;1-3(7)2-4(5)6;;;;;;/h2-5H,1H3;2H,1H3;;4*1H2;InChIKey=BPJWCAUZWJDPFJ-UHFFFAOYSA-N c1(ccc(cc1)[S])C.[C]([CH]C(=O)C)(Cl)Cl.O.O.[Na].O.O C11H19Cl2NaO5S b3lyp/6-31+g scrf=(solvent=ethanol)#integral=grid=ultrafine Freq Organic Chemistry

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