Table 1. Calculated total (au) and relative (kcal/mol) energies of the four selected
beta-D-glucose conformers a
| Method |
Conformers |
| |
(1) |
|
(2) |
|
(3) |
|
(4) |
| HF/3-21G |
-679.55250 |
|
-2.09 |
|
-6.55 |
|
-7.68 |
| HF/6-31G(d) |
-683.33194 |
|
-0.15 |
|
6.73 |
|
6.76 |
| HF/cc-pVDZ b |
-683.40610 |
|
-0.09 |
|
6.23 |
|
6.34 |
| HF/cc-pVTZ//HF/cc-pVDZ b |
-683.61764 |
|
0.35 |
|
9.78 |
|
9.87 |
| HF/cc-pTVQZ//MP2/cc-pVDZ b |
-683.65029 |
|
0.48 |
|
13.07 |
|
16.78 |
| MP2/6-31G(d) b |
-685.17603 |
|
-0.45 |
|
0.66 |
|
-0.60 |
| MP2/cc-pVDZ b |
-685.34107 |
|
-0.50 |
|
-0.11 |
|
-0.81 |
| CCSD/6-31G(d)//MP2/6-31G(d) b |
-685.24789 |
|
-0.34 |
|
2.07 |
|
1.68 |
| MP2/cc-pVTZ//MP2/cc-pVDZ b |
-686.05046 |
|
0.07 |
|
4.13 |
|
3.65 |
| Composite E b |
-686.16144 |
|
0.27 |
|
6.41 |
|
6.99 |
| Composite G298 (rot-vib) b |
-685.97132 |
|
0.58 |
|
8.24 |
|
8.80 |
| |
|
|
|
|
|
|
|
| BP/6-31G(d) |
-687.15320 |
|
-0.77 |
|
-0.66 |
|
-4.40 |
| B3P/cc-pVDZ//MP2/cc-pVDZ |
-688.94839 |
|
-0.89 |
|
-0.16 |
|
-2.45 |
| B3LYP/6-31G(d) |
-687.14920 |
|
-0.70 |
|
1.65 |
|
-0.60 |
| B3P/6-311G(d,p)//MP2/cc-pVDZ |
-689.09736 |
|
-0.52 |
|
2.15 |
|
0.85 |
| B3P/6-31G(d) |
-688.88034 |
|
-0.80 |
|
2.97 |
|
|
| BP/6-31+G(d)//MP2/cc-pVDZ |
-687.19506 |
|
-0.16 |
|
3.39 |
|
1.69 |
| BP/6-31+G(d) |
-687.19818 |
|
-0.15 |
|
4.94 |
|
2.79 |
| B3P/6-31+G(d)//MP2/cc-pVDZ |
-688.91578 |
|
-0.30 |
|
5.43 |
|
4.24 |
| B3P/aug-cc-PVDZ//MP2/cc-pVDZ |
-689.02121 |
|
0.02 |
|
6.18 |
|
5.28 |
| B3LYP/6-31+G(d) |
-687.19449 |
|
-0.12 |
|
6.92 |
|
4.93 |
| B3LYP/6-31+G(d)//MP2/cc-pVDZ |
-687.19207 |
|
-0.16 |
|
7.19 |
|
6.74 |