Table 3

Table 3. Geometrical parameters of the four selected b-D-glucose conformations calculated by MP2, HF and different GGA-DFT methods supplemented with 6-31G(d) or 6-31+G(d) basis sets.a

		(1) 4C1 t t t t G+ g-						(2) 4C1 t t t t T g+
		MP2^b	B3LYP	B3LYP/+	BP/+	HF		MP2^b	B3LYP	B3LYP/f	B3LYP/+	BP/+	HF	HF/+
C2-C1-O-H	1	171.3	2.2	2.8	-0.4	6.6	1	174.9	3.2	3.0	4.2	1.3	7.0	8.3
C3-C2-O-H	2	179.1	1.1	3.2	2.8	3.4	2	178.8	0.9	0.7	3.0	2.3	3.8	5.2
C4-C3-O-H	3	183.3	-0.7	-2.5	-2.5	-2.0	3	183.6	0.6	0.5	-1.3	-0.7	-1.7	-2.9
C5-C4-O-H	4	169.7	0.5	2.0	0.6	4.0	4	172.1	0.6	0.4	0.7	0.9	1.2	1.2
O-C5-C6-O	5	58.8	-0.4	1.2	0.6	0.5	5	168.2	0.4	0.8	-1.6	-0.8	-1.5	-2.9
C5-C6-O-H	6	-52.4	-0.2	-4.4	-2.0	-6.0	6	50.6	0.5	0.3	1.1	0.6	2.9	2.8
Ox...Hy	1...2						1...2
O...H		2.446	0.055	0.106	0.106	0.077		2.448	0.049	0.047	0.100	0.093	0.083	0.112
C-O...H		78.5	-0.6	-0.6	-0.6	-0.8		78.5	-0.5	-0.5	-0.7	-0.4	-1.0	-1.1
R-O-C...H		140.6	1.7	2.5	-0.6	6.6		143.9	3.0	2.7	4.0	1.2	7.0	8.4
Ox...Hy	2...3						2...3
O...H		2.430	0.024	0.062	0.056	0.051		2.451	0.010	0.013	0.051	0.041	0.042	0.066
C-O...H		77.5	0.1	0.2	0.4	-0.3		77.1	0.2	0.1	0.3	0.5	-0.1	-0.1
R-O-C...H		-148.8	1.2	3.3	2.8	3.3		-148.8	1.0	0.9	3.0	2.3	3.6	4.9
Ox...Hy	3...4						3...4
O...H		2.360	0.014	0.052	0.033	0.063		2.346	0.024	0.020	0.054	0.048	0.052	0.070
C-O...H		76.9	0.3	0.5	0.6	0.2		78.1	0.2	0.2	0.3	0.5	-0.1	-0.1
R-O-C...H		149.2	-0.6	-2.4	-2.6	-1.3		150.7	0.7	0.5	-1.3	-0.6	-1.4	-2.7
Ox...Hy	5...6						4...6
O...H		2.261	0.033	0.128	0.084	0.116		1.970	0.047	0.038	0.090	0.050	0.148	0.169
C-O...H		80.3	0.2	-0.3	0.1	-0.2		100.5	-0.3	-0.3	0.9	0.8	0.1	0.9
R-O-C...H		-144.0	-1.3	-2.1	-0.8	-3.2		-157.5	2.5	2.2	0.3	1.2	1.9	-0.1

Table 3. Continued.

		(3) ¹C₄ t g+ g-- g- G+ g+								(4) ¹C₄ g-- g++ g-- g++ G- g-
		MP2^b	B3LYP	B3LYP/f	B3LYP/+	BP/+	BP	HF		MP2^b	B3LYP	B3LYP/+	BP/+	BP	HF
C2-C1-O-H	1	-151.3	3.8	3.0	-0.7	4.2	7.2	-8.4	1	-107.4	-3.6	15.9	1.8	-0.7	-9.1
C3-C2-O-H	2	43.8	-0.7	-0.5	-1.7	-2.3	-1.9	1.7	2	104.1	0.9	66.5	55.3	-1.7	73.7
C4-C3-O-H	3	-93.3	-1.4	-1.6	-1.0	0.3	-0.6	-3.8	3	-115.2	-0.2	-51.3	-10.6	2.1	-14.0
C5-C4-O-H	4	-52.9	-1.7	-0.6	-4.3	-1.6	1.8	-9.2	4	90.1	2.5	-11.5	-10.2	0.9	-13.9
O-C5-C6-O	5	23.9	-3.2	-2.0	-1.9	-5.1	-4.8	89.1	5	-68.0	0.8	2.5	0.8	-0.5	4.7
C5-C6-O-H	6	41.9	0.4	-0.4	6.1	3.1	-5.8	6.6	6	-53.8	-0.1	-2.0	1.0	2.9	-6.6
Ox...Hy	1...3								1...3
O...H		1.875	0.020	0.030	0.070	-0.003	-0.039	0.166		1.937	0.006		0.242	-0.065	0.294
C-O...H		99.8	-0.4	-0.4	0.3	0.0	-0.6	-0.4		96.3	0.7		-0.9	0.4	-0.6
R-O-C...H		-122.6	4.8	3.7	-0.2	5.4	8.2	-8.7		-84.6	-3.1		1.7	-1.0	-6.9
Ox...Hy	4...2								2...4
O...H		1.937	0.033	0.033	0.092	0.038	-0.017	0.137		1.949	0.038	0.080	0.007	-0.011	0.094
C-O...H		97.5	0.0	0.3	0.1	-0.1	-0.5	0.4		99.8	-0.4	-0.5	1.2	-0.6	1.9
R-O-C...H		-132.2	-1.9	-1.1	-5.3	-1.8	2.3	-10.6		86.2	0.8	46.2	40.5	-0.4	58.7
Ox...Hy									3...6
O...H										1.933	0.013	-0.073	-0.064	-0.056	0.133
C-O...H										108.4	0.6	5.0	1.6	-0.5	4.8
R-O-C...H										-89.7	-0.3	-39.0	-8.0	0.8	-10.7
Ox...Hy									5...2
O...H										2.226	0.082			0.005
C-O...H										72.8	-1.0			0.5
R-O-C...H										97.2	-0.1			0.1
Ox...Hy	6...1								6...1
O...H		1.901	-0.002	0.007	0.119	-0.008	-0.090	0.291		1.723	0.047	0.052	0.027	-0.013	0.211
C-O...H		92.8	2.3	1.7	2.2	3.0	2.1	-1.2		102.8	0.4	1.7	0.1	-0.2	1.3
R-O-C...H		107.2	-2.2	-2.1	3.1	-0.7	-7.6	7.9		-96.0	-1.3	-1.5	0.5	1.1	-5.4

^a The angles are in o, the distances are in A. The first column for a conformer shows the value of the geometric parameter, the following columns contain the difference. /f denotes fine grid, /+ denotes diffuse functions added to the basis set. ^b Ref. 10.