TY - DATA T1 - Gaussian Job Archive for C6H20O8 PY - 2015/11/17 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H20O8/1604773 DO - 10.6084/m9.figshare.1604773.v1 L4 - https://ndownloader.figshare.com/files/2442864 L4 - https://ndownloader.figshare.com/files/2442865 L4 - https://ndownloader.figshare.com/files/2442866 L4 - https://ndownloader.figshare.com/files/2442867 L4 - https://ndownloader.figshare.com/files/2442868 KW - InChI=1S/C4H9O2.C2H3O2.4H2O/c1-6-4-2-3-5;1-2(3)4;;;;/h5H,1-4H2;1H3;4*1H2 KW - InChIKey=WRWWNUULQWGNGA-UHFFFAOYSA-N KW - C(CCO)O[CH2].O.O=C(C)[O].O.O.O KW - C6H20O8 KW - opt=(calcall,ts,noeigentest,cartesian,maxcycles=4) KW - wb97xd/6-311g(d,p KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -