%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C5H4O3 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C5H4O3/97663 %R 10.6084/m9.figshare.97663.v1 %2 https://ndownloader.figshare.com/files/223969 %2 https://ndownloader.figshare.com/files/223970 %2 https://ndownloader.figshare.com/files/223971 %2 https://ndownloader.figshare.com/files/223972 %2 https://ndownloader.figshare.com/files/223973 %K InChI=1S/C4H4O2.CO/c1-4(6)2-3-5;1-2/h2H,1H3; %K InChIKey=SISVBSTUASYTGH-UHFFFAOYSA-N %K C(=O)(C)[CH][C]=O.[C]=O %K C5H4O3 %K opt(calcall,ts,noeigentest) %K rwb97xd/6-311G(d,p) %K integral=grid=ultraf %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare