| Minima for 3-hydroxypropanoate in water by AM1/COSMO | ||||||||
|---|---|---|---|---|---|---|---|---|
| B | C | D | δHf | μ | F | % | Cont. δHf | Cont. μ |
| g- | g- | g- | -267.81 | 9.24 | 0.30 | 30.39 | -81.39 | 2.81 |
| g- | g- | a | -267.70 | 9.09 | 0.25 | 25.45 | -68.14 | 2.31 |
| g+ | a | g- | -267.19 | 7.91 | 0.11 | 10.74 | -28.71 | 0.85 |
| g- | g- | a | -267.19 | 9.19 | 0.11 | 10.83 | -28.95 | 1.00 |
| a | g- | a | -267.16 | 7.88 | 0.10 | 10.30 | -27.52 | 0.81 |
| g- | g+ | g- | -267.08 | 9.13 | 0.09 | 8.89 | -23.75 | 0.81 |
| g- | g- | g+ | -266.22 | 9.97 | 0.02 | 2.08 | -5.53 | 0.21 |
| g- | g+ | g+ | -265.60 | 10.09 | 0.01 | 0.73 | -1.94 | 0.07 |
| g- | a | g+ | -265.46 | 10.01 | 0.01 | 0.58 | -1.53 | 0.06 |
| -267.45 | 8.93 |
A= N-C-C-O, torsion B= H-C-C-COO-, torsion C= C-C-C(O)-O-, torsion D= H-C-O-(Ac or H), torsion E= C-O-C(O)-CH3