Gaussian Job Archive for C6H3MnO5
Henry S. Rzepa
10.6084/m9.figshare.97167.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/97167
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2012-11-04 09:39:32
InChI=1S/C2H3O.4CO.Mn/c1-2-3;4*1-2;/h1H3;;;;;
InChIKey=KKKRYOJABRBESL-UHFFFAOYSA-N
[Mn]([C][O])(C(=O)C)([C][O])([C][O])[C][O]
C6H3MnO5
wB97XD/6-311G(d,p)
Freq
#
integral=grid=ultrafine
scf=(fermi,maxcycl
Organic Chemistry