10.6084/m9.figshare.97289.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C13H15N2NaO7
figshare
2012
InChI=1S/C13H9N2O4.Na.3H2O.H/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;;;;;/h1-4H,5-6H2,(H,14,16,17);;3*1H2;
InChIKey=XZLLFXQVMMBWOL-UHFFFAOYSA-N
O=C1NC(=O)CC[C]1N1C(=O)c2c(C1=O)cccc2.O.O.[Na].O
C13H15N2NaO7
opt=(calcall,ts,noeigentest)
wB97XD/6-311G(d,p)
#
scrf=(cpcm,solvent
Organic Chemistry
2012-11-10 15:32:04
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C13H15N2NaO7/97289
Archive of work produced using the resources of the Imperial College High Performance Computing Service.