TY - DATA T1 - Gaussian Job Archive for C20H22BrCl2NO5 PY - 2015/11/21 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C20H22BrCl2NO5/1608978 DO - 10.6084/m9.figshare.1608978.v1 L4 - https://ndownloader.figshare.com/files/2448027 L4 - https://ndownloader.figshare.com/files/2448028 L4 - https://ndownloader.figshare.com/files/2448029 L4 - https://ndownloader.figshare.com/files/2448030 L4 - https://ndownloader.figshare.com/files/2448031 KW - InChI=1/C13H17BrClNO2.C7H5ClO3/c1-8-3-2-4-10(14)12-6-11(15)13(18-12)5-9(7-16)17-8;8-6-3-1-2-5(4-6)7(9)11-10/h2-3,8-13H,4-6H2,1H3;1-4,10H/b3-2+;/t8-,9+,10-,11+,12-,13+;/m0./s1 KW - wB97XD/6-311G(d,p) KW - Freq KW - opt(calcfc,ts,noeigentest) KW - fr KW - rwb97xd/6-311G(d,p) KW - GenChk KW - SCRF=Check KW - Guess=TCheck KW - Geom=AllCheck KW - #N KW - C20H22BrCl2NO5 KW - O1[C@@H](C#N)C[C@H]2O[C@H]([C@@H](Br)CC=C[C@@H]1C)C[C@H]2Cl.OOC(=O)c1cc(Cl)ccc1 KW - InChIKey=OWQGFPDHBQDBQO-XPEXMRGXSA-N KW - scrf=(cpcm,solven KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -