TY - DATA T1 - Gaussian Job Archive for C3H6O3W PY - 2012/10/08 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C3H6O3W/96335 DO - 10.6084/m9.figshare.96335.v1 L4 - https://ndownloader.figshare.com/files/100469 L4 - https://ndownloader.figshare.com/files/100470 L4 - https://ndownloader.figshare.com/files/100471 L4 - https://ndownloader.figshare.com/files/100472 L4 - https://ndownloader.figshare.com/files/100473 KW - InChI=1S/C2H2.CH.3H2O.W/c1-2;;;;;/h1-2H;1H;3*1H2;/q;;;;;+3/p-3 KW - InChIKey=CGFFHMNCRXGIKT-UHFFFAOYSA-K KW - [CH][W]([CH][CH])(O)(O)O KW - C3H6O3W KW - opt(calcall,ts,noeigentest) KW - wB97XD/Gen KW - scrf=(cpcm,solvent=dichlorome KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -