. Author manuscript; available in PMC: 2013 May 20.

Published in final edited form as: J Phys Chem A. 2009 May 14;113(19):5806–5812. doi: 10.1021/jp8111556

TABLE 4.

Effect of Including Scalar Relativistic Effects by the Douglas-Kroll (DK) Hamiltonian Upon Computed van der Waals Radii (in Å)^a,^b

	Ga	Ge	As	Br	Kr

Non-relativistic	1.85	1.49	1.95	1.47	1.76
Relativistic (DK)	1.84	1.52	2.19	1.70	1.87

CCSD(T)/ANO-RCC with Ne probe without counterpoise corrections; 3d orbitals are correlated and [Ar] core is frozen following the bottom scheme in Table 3.

The Ne probe radius used for this table 1s 1.399 Å for non-relativistic calculations and 1.401 Å for relativistic calculations, from CCSD(T)/ANO-RCC calculations without counterpoise corrections.