Table S1. BSSE energies (kcal mol–1) for LaIII(NO3–) and La(NO3)3(H2O)m complexes from HF/6-31+G* calculations.

Nitrates
Water 	[m]	[b]	[m,m,m]	[b,b,b]	[b,m,m]
5 + 0	[b,b,m]
6 + 0	[b,b,m]
5 + 1	[b,b,b]
4 + 2	
La	0.05	0.04	0.09	0.10	0.17	0.16	0.17	0.16	
NO3	0.73	0.79	0.71
0.71
0.71	0.77
0.77
0.77	1.15
1.18
1.10	1.28
1.27
1.11	1.40
1.28
1.22	1.31
1.31
1.29	
H2O a					2.07
2.18
2.27
2.32
2.04	2.19
2.17
2.27
2.27
2.18
2.19	2.54
2.09
1.98
2.17
2.15	2.36
1.87
2.30
2.10
	
H2O b
							1.79	1.74
1.56	
Total	0.78	0.82	2.21	2.41	14.48	16.91	16.78	16.01	
 
a First sphere water molecules. 

b Second sphere water molecules.