Table 5. Topological analysis of the electron density.

First line is from 1, second line from 2. Units are eÅ⁻³ for ρ_bcp, eÅ⁻⁵ for ∇²ρ_bcp, Å for distances (d); and energy densities G, V and H are given in hartree au⁻³.

Bond	Model	ρbcp	∇2ρbcp	d 1-2	d 1-bcp	d 2-bcp	G	V	H
Co—X1 (long)	Cl-exp	0.34	7.03	2.270	1.029	1.241	0.460	−0.428	0.032
	Cl-theo	0.36	7.51	2.269	1.018	1.251	0.499	−0.472	0.027
	Br-exp	0.42	3.59	2.417	1.108	1.310	0.351	−0.328	0.023
	Br-theo	0.32	5.76	2.416	1.049	1.366	0.386	−0.369	0.017
Co—S1 (short)	Cl-exp	0.33	5.86	2.337	1.041	1.295	0.398	−0.385	0.013
	Cl-theo	0.35	6.28	2.336	1.033	1.303	0.435	−0.430	0.005
	Br-exp	0.50	4.16	2.327	1.074	1.252	0.405	−0.413	−0.008
	Br-theo	0.37	6.36	2.329	1.032	1.298	0.452	−0.459	−0.007
Co—X2 (short)	Cl-exp	0.36	7.41	2.256	1.021	1.235	0.494	−0.469	0.025
	Cl-theo	0.38	7.81	2.256	1.012	1.243	0.523	−0.500	0.023
	Br-exp	0.41	3.68	2.406	1.111	1.295	0.383	−0.377	0.006
	Br-theo	0.32	5.78	2.404	1.048	1.356	0.390	−0.374	0.015
Co—S2 (long)	Cl-exp	0.30	5.37	2.364	1.054	1.311	0.356	−0.336	0.020
	Cl-theo	0.33	5.87	2.364	1.044	1.320	0.399	−0.387	0.012
	Br-exp	0.44	3.76	2.348	1.098	1.250	0.386	−0.374	0.011
	Br-theo	0.36	6.25	2.349	1.035	1.315	0.437	−0.437	0.000