Gaussian Job Archive for C6H5NO
M J Harvey
10.6084/m9.figshare.93083.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H5NO/93083
Gaussian Job Archive
2012-07-20 16:07:24
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
Freq
wB97XD/6-311G(d,p)
opt
fr
rwb97xd/6-311G(d,p)
GenChk
SCRF=Check
Guess=TCheck
Geom=AllCheck
#N
C6H5NO
c1c(cccc1)[N][O]
InChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N
output=wfn
Organic Chemistry