Gaussian Job Archive for C11H9NO2
Henry S. Rzepa
10.6084/m9.figshare.97641.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C11H9NO2/97641
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2012-11-16 10:25:05
InChI=1S/C11H9NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKey=CFJGDUUCXLGMQP-YFHOEESVSA-N
C(=[N])([C]([CH]c1ccccc1)C(=O)[O])C
C11H9NO2
rwb97xd/6-311G(d,p)
irc=(maxpoints=150,recalc=4,calcfc,maxcycle=40,t
Organic Chemistry