Gaussian Job Archive for C6H3MnO5
Henry S. Rzepa
10.6084/m9.figshare.97169.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/97169
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2012-11-04 10:50:58
InChI=1S/C2H3O.4CO.Mn/c1-2-3;4*1-2;/h1H3;;;;;
wB97XD/6-311G(d,p)
Freq
opt(calcfc,cartesian)
fr
rwb97xd/6-311G(d,p)
GenChk
SCRF=Check
Guess=TCheck
Geom=AllCheck
#N
C6H3MnO5
[Mn]([C][O])(C(=O)C)([C][O])([C][O])[C][O]
InChIKey=KKKRYOJABRBESL-UHFFFAOYSA-N
scrf=(cpcm,solvent=dib
Organic Chemistry