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. Author manuscript; available in PMC: 2010 Sep 16.
Published in final edited form as: J Inorg Biochem. 2007 Jul 21;101(11-12):1594–1600. doi: 10.1016/j.jinorgbio.2007.07.011

Table 3.

Calculated ground state sulfur 3p character (%) of the unoccupied β metal d orbitals of [MoVO(bdt)2]− and [WVO(bdt)2]− using ADF/BP86 (first four columns) and Gaussian (last four columns).

Non-relativistic BP86 Relativistic BP86 Non-relativistic BP86 Non-relativistic B3LYP
Mo W Mo W Mo W Mo W
dx2−y2 21 21 20 14 20 17 18 13
dxz/dyz 32 31 30 36 29 25 29 24
dz2/dxy 59 62 63 63 58 58 55 57
Total 112 113 113 112 107 100 102 94