%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C3H6O3W %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C3H6O3W/96335 %R 10.6084/m9.figshare.96335.v1 %2 https://ndownloader.figshare.com/files/100469 %2 https://ndownloader.figshare.com/files/100470 %2 https://ndownloader.figshare.com/files/100471 %2 https://ndownloader.figshare.com/files/100472 %2 https://ndownloader.figshare.com/files/100473 %K InChI=1S/C2H2.CH.3H2O.W/c1-2;;;;;/h1-2H;1H;3*1H2;/q;;;;;+3/p-3 %K InChIKey=CGFFHMNCRXGIKT-UHFFFAOYSA-K %K [CH][W]([CH][CH])(O)(O)O %K C3H6O3W %K opt(calcall,ts,noeigentest) %K wB97XD/Gen %K scrf=(cpcm,solvent=dichlorome %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare