10.6084/m9.figshare.1603400.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C6H16O6
figshare
2015
InChI=1/C4H10O3.C2H4O2.H2O/c5-2-1-3-7-4-6;1-2(3)4;/h5-6H,1-4H2;1H3,(H,3,4);1H2
InChIKey=YNLWXMVECMTRFT-UHFFFAOYSA-N
C(CCO)OCO.OC(=O)C.O
C6H16O6
IRC=(maxpoints=200,recalc=8,calcfc,maxcycle=40,tight,cartesian,lqa,s
Organic Chemistry
2015-11-16 07:17:29
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H16O6/1603400
Archive of work produced using the resources of the Imperial College High Performance Computing Service.