Gaussian Job Archive for C9H18O6
Henry S. Rzepa
10.6084/m9.figshare.97732.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H18O6/97732
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2012-11-19 06:38:46
InChI=1S/C3H6O4.2C3H6O/c1-3(2)4-6-7-5-3;2*1-3(2)4/h1-2H3;2*1-2H3
InChIKey=WHZHUDSQJPTZFY-UHFFFAOYSA-N
C(=O)(C)C.C(=O)(C)C.O1OOOC1(C)C
C9H18O6
rwb97xd/6-31g(d,p)
irc=(maxpoints=150,calcfc,recalc=5,maxcycle=40,ti
Organic Chemistry