TY - DATA T1 - Gaussian Job Archive for C3H6O3W PY - 2012/10/10 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C3H6O3W/96369 DO - 10.6084/m9.figshare.96369.v1 L4 - https://ndownloader.figshare.com/files/100572 L4 - https://ndownloader.figshare.com/files/100573 L4 - https://ndownloader.figshare.com/files/100574 L4 - https://ndownloader.figshare.com/files/100575 L4 - https://ndownloader.figshare.com/files/100576 KW - InChI=1S/C3H3.3H2O.W/c1-3-2;;;;/h1-3H;3*1H2;/q;;;;+3/p-3 KW - wB97XD/Gen KW - opt(calcall,cartesian) KW - scf=(fermi,maxcycles=512,vshift= KW - pseudo=read KW - integral=grid=ultrafine KW - C3H6O3W KW - C1=C[CH][W]1(O)(O)O KW - InChIKey=ZJXRGJCZRHCYLA-UHFFFAOYSA-K KW - scrf=(cpcm,solvent=dichloromethane KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -