Gaussian Job Archive for C3H6O3W Henry S. Rzepa 10.6084/m9.figshare.96369.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C3H6O3W/96369 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2012-10-10 18:26:57 InChI=1S/C3H3.3H2O.W/c1-3-2;;;;/h1-3H;3*1H2;/q;;;;+3/p-3 wB97XD/Gen opt(calcall,cartesian) scf=(fermi,maxcycles=512,vshift= pseudo=read integral=grid=ultrafine C3H6O3W C1=C[CH][W]1(O)(O)O InChIKey=ZJXRGJCZRHCYLA-UHFFFAOYSA-K scrf=(cpcm,solvent=dichloromethane Organic Chemistry