Electronic Supplementary Information for Dalton Transactions
Paper 911013e
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SCF energies of all the geometries (Table S1). Comparison of
E
1
values calculated at two different methods (Table S2). Comparison of
E
1
values with water and chloroform as solvent obtained at MPWB1K-COSMO/BS1 method (Table S3). Comparison of
ρ
(
r
) values at bcp of
trans
Pd–X bond in [PdCl
3
X]
n
−
obtained at two different levels of theory (Table S4). Values of
E
2pred
, the actual and predicted dissociation energy of the bonds Pd–X and Pd–Y in [Pd
II
Cl
2
X(Y)]
n
−
of 53 complexes (Table S5)
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