Gaussian Job Archive for C3H13NO4
Henry S. Rzepa
10.6084/m9.figshare.95985.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C3H13NO4/95985
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2012-09-22 19:58:37
InChI=1S/C3H10NO2.H2O.HO/c1-3(2,5)4-6;;/h5-6H,4H2,1-2H3;1H2;1H
InChIKey=GWCKRYUBOQBFIT-UHFFFAOYSA-N
C(O)(C)(C)[NH2]O.[OH].O
C3H13NO4
rwb97xd/6-311G(d,p)
scrf(cpcm,solvent=water)
integral=grid=ultrafine
Organic Chemistry