Gaussian Job Archive for C15HCo6O15(1-)
Henry S. Rzepa
10.6084/m9.figshare.741232.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C15HCo6O15_1-_/741232
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2013-07-08 10:09:34
InChI=1S/15CO.6Co.H/c15*1-2;;;;;;;
InChIKey=XTUQXLDAWZPPHR-UHFFFAOYSA-N
[Co]123([Co]4([CoH]51([C][O])C(=O)[Co]([C][O])([C][O])C(=O)[Co]124([Co]([C][O])([C][O])(C5=O)C1=O)[C][O])(C3=O)([C][O])[C][O])([C][O])[C][O]
C15HCo6O15(1-)
wB97XD/6-311G(d,p)
output=wfn
scf(fermi)
Organic Chemistry