TY - DATA T1 - Gaussian Job Archive for C6H3MnO5 PY - 2012/11/04 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/97169 DO - 10.6084/m9.figshare.97169.v1 L4 - https://ndownloader.figshare.com/files/142898 L4 - https://ndownloader.figshare.com/files/142899 L4 - https://ndownloader.figshare.com/files/142900 L4 - https://ndownloader.figshare.com/files/142901 L4 - https://ndownloader.figshare.com/files/142902 KW - InChI=1S/C2H3O.4CO.Mn/c1-2-3;4*1-2;/h1H3;;;;; KW - wB97XD/6-311G(d,p) KW - Freq KW - opt(calcfc,cartesian) KW - fr KW - rwb97xd/6-311G(d,p) KW - GenChk KW - SCRF=Check KW - Guess=TCheck KW - Geom=AllCheck KW - #N KW - C6H3MnO5 KW - [Mn]([C][O])(C(=O)C)([C][O])([C][O])[C][O] KW - InChIKey=KKKRYOJABRBESL-UHFFFAOYSA-N KW - scrf=(cpcm,solvent=dib KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -