| system | Energy of D3 equilibrium geometry | Relative energy,c D3h, imaginary modes (cm-1) |
Relative energy,c C2v, imaginary modes (cm-1) |
|---|---|---|---|
| 3D Image for each Geometry (GaL3) |
|||
| Sc(III) | -1560.73046551 [-1560.602408] | 6.1 [7.7], 60i (A1") | 5.6 [7.3], 45i (A2) |
| Ti(IV)+ | -1649.21399795 [-1649.082561] | 7.5 [9.5], 68i (A1") | 6.1 [8.7] 48i (A2) |
| Co(III) | -2182.66123958 [-2182.523866]e | 71.1 [77.6], 40id | 64.4 [60.4], 981i (B2), 816i (A2) |
| Zn(II)- | -2579.348841 [-2579.226710] | 11.1 [10.8], 71i (A1") | 9.7 [10.0], 58i (A2) |
| Ga(III) | -2724.79136916 [-2724.659359] | 21.6 [20.6], 99i (A1") | 19.4 [19.3], 85i (A2) |
| Ge(IV)+ | -2876.65793452 [-2876.520686] | 32.6 [32.2], 123.2 i (A1") | 30.1 [29.7], 109.3 i (A2) |
a Hartree, [Free energy corrected for zero point energies and entropy]. bBasis set: cc-pV5Z(5d,7f) on the metal center13, 6-31G(d) on the ligands. c Relative to the D3 geometry, kcal mol-1, [Relative free energy at 298K], d ligand out-of-plane bending mode. e Relative energy of 5-coordinate intermediate 39.4 [34.5] (cc-pV4Z basis on metal).