Table 1.

Comparison of QM and CHARMM geometries of compounds A and B (Figure 3)

	Compound A		Compound B
	QM	CHARMM	QM	CHARMM
Bonds (Å)
Si-O(Si)	1.636 1.634	1.635 1.649	1.633 1.639	1.636 1.648
Si-O(H)	na	na	1.650 1.645	1.629 1.640
Angles (°)
Si-O-Si	162.2 179.5	138.1 129.3	142.6 140.1	129.3 138.1
O-Si-O	111.4	108.6	107.2	108.6
O(H)-Si-O	na	na	111.1 111.1 109.2 107.3	107.5 114.2 114.4 106.8
O(H)-Si-O(H)	na	na	106.9	109.4
Si-O(H)-H	na	na	115.3 114.8	127.7 137.8
H-Si-H	111.1	109.4	na	na

na: not applicable to this compound