Table 5. rDSD Relative Electronic Energies, Harmonic Zero Point Energies, Thermal Contributions, and Quasi-harmonic Corrections, together with Difference with JunChSF12 Electronic Energies and B3 Anharmonic Corrections (all in cm–1) for the Low-Lying Conformers of Serinea.
| Label | ΔErDSD | ΔChS | ΔZPEH | ΔThH | ΔZPE(anh–H) | TΔS(QH–H) | ΔG°b | ϕ′ | ψ | ω | χ1 | χ2 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| IIgg | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | –33.7 | 21.9 | –6.2 | 59.4 | 79.3 |
| Ig–g | 161.8 | 11.2 | –121.8 | –113.1 | 21.3 | 7.7 | –32.9 | 159.3 | 166.5 | 177.3 | –55.9 | 44.1 |
| IItg– | 222.2 | 11.4 | 24.3 | 54.7 | –10.0 | –39.7 | 262.9 | –31.5 | 19.2 | –4.5 | –171.9 | –54.2 |
| I′gg– | 337.7 | –43.1 | –122.4 | –34.9 | 9.3 | –11.4 | 135.2 | 95.1 | –173.4 | –180.0 | 57.1 | –46.9 |
| III′gg | 531.9 | –0.4 | –60.7 | –54.6 | 10.9 | 9.6 | 436.7 | –168.9 | 67.2 | –177.1 | 59.4 | 68.6 |
| IIg–t | 602.4 | 32.2 | –71.9 | –28.3 | 15.9 | –39.5 | 510.8 | 30.3 | –14.2 | 2.4 | –60.0 | 178.3 |
| III′tg– | 792.7 | 8.2 | –32.6 | –192.3 | –2.7 | 11.4 | 584.7 | 178.0 | 64.9 | –178.3 | –178.4 | –70.6 |
| IIg–g–c | 607.9 | 43.0 | –46.5 | –9.6 | –12.6 | –11.0 | 571.2 | 29.8 | –15.7 | 3.4 | –58.6 | –76.9 |
| III′g–gd | 731.9 | 34.1 | –120.7 | –197.7 | 5.3 | 61.9 | 514.8 | 165.8 | –27.4 | –176.7 | –56.4 | 43.0 |
| IIg–te | 759.4 | 35.0 | –129.3 | –81.6 | 5.0 | –14.0 | 574.5 | –34.9 | 18.5 | –3.6 | –58.9 | –174.3 |
| Igtf | 853.1 | 4.5 | –225.8 | –131.5 | 6.5 | 5.3 | 512.1 | –169.6 | –179.6 | –179.1 | 65.1 | –175.6 |
| Iggg | 869.3 | –6.9 | –188.3 | –185.0 | 9.6 | 11.4 | 510.1 | –164.3 | –165.8 | –176.5 | 66.4 | 83.3 |
a
Best estimates of relative free energies at room temperature (ΔG° in cm–1) and dihedral angles optimized at the rDSD level (ϕ′, ψ, ω, χ1 = N–Cα–Cβ–O and χ2 = −Cα–Cβ–O–H in degrees) are also given. See main text for details.
b
Sum of columns 2, 3, 4, 5, 6, and 7.
c
Relaxes to IIg–t.
d
Relaxes to Ig–g.
e
Relaxes to the other IIg–t form.
f
Relaxes to Igg–.
g
Relaxes to III′gg.