Table 2. Relative Energies (ΔE and ΔG298Kϕ) of [GaF(Bn-NODP)] Isomers at the B3LYP-D3 and BP86-D3 Levels.
| B3LYP-D3 |
BP86-D3 |
|||||
|---|---|---|---|---|---|---|
| isomer | relative energy, ΔE/kcal mol–1 | relative free energy, ΔG298Kϕ/kcal mol–1 | sum of HB energies, ∑ HBi/kcal mol–1 (no. of HBs) | relative energy, ΔE a.u./kcal mol–1 | relative free energy, ΔG298Kϕ/kcal mol–1 | sum of HB energies, ∑HBi/kcal mol–1 (no. of HBs) |
| isomer 1/SS | 15.89 | 15.42 | 20.25 (11) | 13.42 | 13.17 | 22.20 (12) |
| isomer 2/SS | 12.46 | 12.45 | 29.30 (11) | 10.83 | 9.86 | 31.18 (12) |
| isomer 2/RR | 11.34 | 11.34 | 26.52 (11) | 10.11 | 10.88 | 20.63 (11) |
| isomer 1/SR | 8.05 | 8.02 | 26.10 (12) | 6.78 | 6.81 | 27.24 (12) |
| isomer 1/RS | 7.79 | 7.39 | 22.79 (10) | 6.54 | 6.20 | 26.42 (12) |
| isomer 2/RS | 5.31 | 5.25 | 29.90 (10) | 5.02 | 5.02 | 30.73 (10) |
| isomer 1/RR | 0.00 | 0.00 | 27.34 (11) | 0.00 | 0.00 | 30.08 (12) |