TY - DATA T1 - Gaussian Job Archive for C5H3NO2S PY - 2012/11/19 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C5H3NO2S/97736 DO - 10.6084/m9.figshare.97736.v1 L4 - https://ndownloader.figshare.com/files/224087 L4 - https://ndownloader.figshare.com/files/224088 L4 - https://ndownloader.figshare.com/files/224089 L4 - https://ndownloader.figshare.com/files/224090 L4 - https://ndownloader.figshare.com/files/224091 KW - InChI=1S/C5H3NO2S/c1-3(6)4(2-9)5(7)8/h1H3 KW - opt(calcall,ts,noeigentest) KW - Freq KW - fr KW - rwb97xd/6-311G(d,p) KW - GenChk KW - SCRF=Check KW - Guess=TCheck KW - Geom=AllCheck KW - #N KW - C5H3NO2S KW - C(=[N])([C](C(=O)[O])C#[S])C KW - InChIKey=RANLAUDUSBRKSX-UHFFFAOYSA-N KW - integral=grid=u KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -