Table 9

Table 9.65: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)
Empirical	Chemical Name	Geometric	Exp.	Errors
Formula		Variable		PM3	MNDO	AM1	Ref.
BO	BO	BO	1.204		-0.034	-0.036	xxx
CBH₃O	BH3CO	C-B	1.534		-0.039	-0.004	iii
		B-H	1.222		-0.046	-0.017
		C-B-H	103.8		3.0	-0.5
		C-O	1.135		0.028	0.036
C₃BH₉O₃	Trimethoxyborane	B-O	1.380		-0.008	-0.020	ooo
CBH₃S	CH3-B=S	B-C	1.535		-0.025	-0.029	iii
		C-H	1.109		0.002	0.003
		H-C-B	110.3		0.1	-1.7
		B=S	1.603		-0.118	-0.131
C₆BH₅F₂	PhBF2	B-F	1.330		-0.007	-0.020	bbb
		F-B-F	116.0		-3.7	-3.6
		B-C	1.550		0.007	0.000
C₂B₄H₆	C2B4H6	C-C	1.540		0.055	0.010	ggg
		C-B3	1.627		0.023	-0.004
		C-B4	1.605		0.072	0.043
		B3-B4	1.721		0.031	0.003
		B4-B6	1.752		0.006	-0.013
B₆H₁₀	B6H10	B1-B2	1.757		0.043	-0.029	jjj
		B2-B3	1.755		-0.001	-0.058
		BBB	58.7		0.6	1.5
		BB	1.808		0.096	0.021
		BBB	58.7		0.6	1.5
HAl	AlH	AlH	1.648	0.015	-0.222	-0.186	a
AlO	AlO	AlO	1.618	0.003	-0.143	-0.068	a
AlF	Aluminum fluoride	AlF	1.654	-0.002	-0.094	-0.096	a
AlF₃	Aluminum trifluoride	AlF	1.630	0.015	-0.041	-0.052	a
AlF₄	AlF4(-)	AlF	1.690	-0.002	-0.041	-0.070	a
AlCl	Aluminum chloride	AlCl	2.130	-0.183	-0.055	-0.294	a
AlCl₃	Aluminum trichloride	AlCl	2.060	-0.094	0.005	-0.186	a
AlBr	Aluminum bromide	AlBr	2.295	-0.003	-0.093	-0.031	a
AlBr₃	Aluminum tribromide	AlBr	2.270	-0.395	-0.095	-0.026	a
AlI₃	Aluminum triiodide	AlI	2.499	-0.012	-0.174	-0.111	a
Al₂	Al2	AlAl	2.467	0.073	-0.175	-0.060	a
Al₂O	Al2O	AlO	1.730	-0.053	-0.124	-0.065	a
GaH	Gallium hydride	Ga-H	1.663	-0.015			ppp
GaF	Gallium fluoride	Ga-F	1.774	0.009			ppp
GaF₃	Gallium trifluoride	Ga-F	1.725	-0.012			yyy
GaCl	Gallium chloride	Ga-Cl	2.202	0.104			ppp
GaH₃NCl₃	Gallium trichloride-ammonia	Ga-N	2.057	0.358			iii
		Ga-Cl	2.142	0.233
		Cl-Ga-Cl	116.4	4.0
GaCl₄	GaCl4(-)	Ga-Cl	2.170	0.046			kkk
GaBr	Gallium bromide	Ga-Cl	2.352	0.042			ppp
GaH₃NBr₃	Gallium tribromide-ammonia	Ga-N	2.081	-0.230			iii
		Ga-Br	2.288	0.048
		Br-Ga-Br	116.1	-1.7
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