Table 4. Molecular Properties of Glycine in the Zwitterionic Form by MP2 Calculations in Water.
| optimized geometry and vibrational analysis |
Def2-TZVP, 185 functions |
Def2-TZVPD, 236 functions |
|||||
|---|---|---|---|---|---|---|---|
| item, adiabatic ionization/affinity | L+ | L0 | L– | L+ | L0 | L– | |
| 6, 7 | electronic energy ΔrE = Eq – E0 | 160.1 | ← 0 → | –16.5 | 162.7 | ← 0 → | –14.1 |
| 15 | zero-point energy Evib | 51.21 | 51.25 | 48.54 | 51.12 | 51.15 | 46.09 |
| 23 | total entropic term S·Tø | 22.53 | 21.78 | 22.26 | 22.58 | 21.82 | 22.63 |
| 25 | Gibbs energy ΔrGø = Gq – G0 | ox: 159.46 | ← 0 → | red: −19.61 | ox: 162.05 | ← 0 → | red: −19.80 |
| 26 | redox potential Eabsø(L0/Lq)/V | ox: −6.91 | ox ← → red | red: +0.85 | ox: −7.02 | ox ← → red | red: +0.86 |