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. Author manuscript; available in PMC: 2011 Jul 5.

Published in final edited form as: Chem Commun (Camb). 2011 Jan 6;47(6):1704–1706. doi: 10.1039/c0cc04997b

Table 2.

(a) Theoretical Rh–Rh bond lengths obtained with the B3LYP functional (Å). (b) Theoretical Rh–Rh bond lengths obtained with the BP86 functional (Å)

(a) Gaussian¹⁷

Basis set	GS	ES	Δ
LANL2DZ	3.670	3.031	0.639
6-31G*	3.620	3.138	0.482
6-311G*	3.667	3.115	0.552
WTBS	3.774	3.268	0.506

(b) Gaussian

Basis set	GS	ES	Δ
LANL	3.364	2.941	0.423
6-31G*	3.386	3.057	0.329
6-311G*	3.439	3.069	0.370
WTBS	3.650	3.186	0.464

ADF¹⁸

	GS	ES	D
DZ	3.407	3.035	0.372
DZP	3.431	3.102	0.329