10.6084/m9.figshare.1609619.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C8H13ClN2O4
figshare
2015
InChI=1S/C8H13O4.Cl.N2/c9-5-1-4-2-8(11)12-7(4)3-6(5)10;;1-2/h1,4-11H,2-3H2;;/t4-,5-,6-,7-,8-;;/m1../s1
wB97XD/6-311G(d,p)
Freq
opt(calcfc,ts,noeigentest,cartesian)
fr
rwb97xd/6-311G(d,p)
GenChk
SCRF=Check
Guess=TCheck
Geom=AllCheck
#N
C8H13ClN2O4
[C@@H]1([C@@H]([CH][C@H]2[C@@H](C1)O[C@H](C2)O)O)O.N#N.[Cl]
InChIKey=DFWDSRRMDMIJFT-FATCSWEASA-N
scrf=(c
Organic Chemistry
2015-11-22 15:17:24
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C8H13ClN2O4/1609619
Archive of work produced using the resources of the Imperial College High Performance Computing Service.