| HF/6-311+G(d.p) | B3PW91/6-311+G(d.p) | |||
| xN2 (%) | xN6 (%) | xN2 (%) | xN6 (%) | |
| DP-1 | 6.44 | 93.56 | 16.52 | 83.48 |
| DP-2 | 7.02 | 92.98 | 22.15 | 77.85 |
| DP-3 | 6.95 | 93.05 | 12.39 | 87.61 |