Table 4. Pseudorotation Phases Pθ, Pucker Amplitudes Ar, and Relative Energies ΔE of Minima (MIN) and Transition States (TS) of RNA Nucleosidesa.
| MIN1 |
MIN2 |
TS1 |
||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Pθ (deg) | Ar (deg) | ΔE (kcal/mol) | Pθ (deg) | Ar (deg) | ΔE (kcal/mol) | Pθ (deg) | Ar (deg) | ΔE (kcal/mol) | ||
| rA | MP2b | 8.5 | 42.5 | 0.0 | 200.8 | 33.1 | 0.0 | 87.9 | 32.2 | 3.7 |
| B3LYPc | 10.5 | 38.6 | 0.6 | 185.6 | 30.5 | 0.0 | 57.7 | 33.9 | 1.5 | |
| DFTB3 | 14.3 | 31.8 | 2.2 | 172.8 | 30.2 | 0.0 | 36.5 | 27.8 | 2.4 | |
| AM1/d | – | – | – | 191.2 | 19.8 | 0.0 | – | – | – | |
| rG | MP2b | 9.1 | 42.5 | 0.1 | 197.9 | 33.3 | 0.0 | 85.5 | 34.0 | 3.7 |
| B3LYPc | 10.7 | 38.8 | 0.6 | 181.7 | 31.6 | 0.0 | 57.2 | 34.4 | 1.6 | |
| DFTB3 | 14.5 | 31.6 | 2.6 | 173.0 | 30.5 | 0.0 | 36.2 | 27.1 | 2.7 | |
| AM1/d | – | – | – | 189.6 | 21.7 | 0.0 | – | – | – | |
| rC | MP2b | 13.5 | 41.4 | 0.0 | 207.5 | 31.1 | 0.9 | 91.2 | 12.6 | 3.8 |
| B3LYPc | 17.3 | 36.8 | 0.0 | 193.3 | 26.5 | 0.5 | 106.6 | 16.8 | 1.3 | |
| DFTB3 | – | – | – | 193.2 | 24.2 | 0.0 | – | – | – | |
| AM1/d | – | – | – | 185.5 | 16.9 | 0.0 | – | – | – | |
| rU | MP2b | 12.7 | 42.0 | 0.0 | 207.8 | 31.9 | 0.9 | 89.2 | 14.3 | 4.3 |
| B3LYPc | 15.0 | 37.6 | 0.0 | 193.8 | 28.3 | 0.5 | 102.8 | 19.7 | 1.7 | |
| DFTB3 | – | – | – | 193.4 | 26.1 | 0.0 | – | – | – | |
| AM1/d | – | – | – | 188.9 | 19.2 | 0.0 | – | – | – | |
a
Only TS1 of RNA nucleosides are present.
b
MP2/6-311++G(3df,2p)//MP2/6-31++G(d,p).
c
B3LYP/6-311++G(3df,2p)//B3LYP/6-31++G(d,p).