Gaussian Job Archive for C9H7NO2
Henry S. Rzepa
10.6084/m9.figshare.769259.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H7NO2/769259
<p>Archive of work produced using the resources of the Imperial College High Performance Computing Service.</p>
2013-08-11 06:57:01
InChI=1S/C9H7NO2/c11-8-4-2-1-3-7(8)9-10-5-6-12-9/h1-6,11H
InChIKey=OKJDRGLFCIXKST-UHFFFAOYSA-N
c1cccc(c1c1ncco1)O
C9H7NO2
wB97XD/6-311G(d,p)
integral=grid=ultrafine
scrf(cpcm,solvent=chlorof
Organic Chemistry