Table A.1
Benchmark of DFT frequencies and structural parameters for α-N2.
| Method | k, cm−1 | d(N2 − N2), Å | d(N − N), Å |
|---|---|---|---|
| B3LYP/Def2-SVP (unrelaxed) | 44.68, 63.97 | 3.64 | 1.05 |
| B3LYP/pcseg-1 (unrelaxed) | 38.55, 56.38 | 3.64 | 1.05 |
| B3LYP/ano-pvdz (unrelaxed) | 45.45, 64.06 | 3.64 | 1.05 |
| B3LYP/Def2-TZVP (unrelaxed) | 47.57, 66.07 | 3.64 | 1.05 |
| B3LYP-D3/Def2-SVP (unrelaxed) | 40.25, 55.83 | 3.64 | 1.05 |
| B3LYP-D3/pcseg-1 (unrelaxed) | 33.34, 48.13 | 3.64 | 1.05 |
| B3LYP-D3/ano-pvdz (unrelaxed) | 40.83, 55.77 | 3.64 | 1.05 |
| B3LYP-D3/Def2-TZVP (unrelaxed) | 43.18, 58.14 | 3.64 | 1.05 |
| B3LYP/pcseg-1 (relaxed) | 21(L), 28.89(L), 32.33(L), 35.58(L), 45.27(L) | 3.81 | 1.10 |
| B3LYP/Def2-TZVP (relaxed) | 18.96, 30.49 (L), 40.98 (L) | 4.07 | 1.09 |
| B3LYP-D3/pcseg-1 (relaxed) | 35.36(L), 45.63(L), 53.33(L), 53.84(L), 57.16(L), 60.42(L), 64.07(L) | 3.46 | 1.10 |
| B3LYP-D3/Def2-TZVP (relaxed) | 24.3(L), 32.57(L), 49.95(L), 54.04(L), 64.22(L), 68.75(L) | 3.61 | 1.09 |
| B3LYP/Def2-SVP (relaxed) | 27.41(L), 39.23(L), 39.72(L), 45.79(L), 47.09(L), 54.24(L) | 3.75 | 1.10 |
| B3LYP-D3/Def2-SVP (relaxed) | 28.24(L), 36.71(L), 50(L), 60.49(L), 65.50(L), 68.95(L), 90.52(L), 106.84(L) | 4.04 | 1.10 |
| Exp. (this work) | 49.0, 71 (@ 13 K) | ||
| Exp. (Anderson & Leroi 1966b) | 48 ± 4, 69 ± 7 (@ 10 K) | ||
| Exp. (Kjems & Dolling 1975) | 48.4 ± 0.8, 69.4 ± 1.6 (@ 15 K) | ||
| Exp. (Ron & Schnepp 1967) | 49 ± 3, 69 ± 6 (@ 20 K) | ||
| Int. potentials (Kohin 1960) | 4 | 1.10 | |
| Exp. (Kjems & Dolling 1975) | 1.05 | ||
| Exp. (Kjems & Dolling 1975) | 1.01 | ||
*3x3x3 model.
Notes. The table lists vibrational frequencies and structural parameters obtained with different DFT methods before (unrelaxed) and after geometry optimization (relaxed) for an α-N2 cluster model. Spectroscopic wavenumbers are defined as k ≡ 1/λ = ν/c0. L indicates librational modes. Experimental values and results from interatomic potential models are included for comparison.
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