| STEP | CSS | FILE | d(C-N) [pm] |
d(C-N') [pm] |
E(total) [a.u.] |
E(rel.) [kcal/mol] |
| [MeNN]+ | M | c3v_min.log | - | 146.04 | -148.666119 | - |
| NN | M | nn_min.log | - | - | -109.261574 | - |
| S1-HS1 | P | c3v_35.log | 350.0 | 146.05 | -257.932237 | -2.85 |
| S1-HS1 | P | c3v_30.log | 300.0 | 146.48 | -257.933658 | -3.74 |
| S1-HS1 | M | c3v_pre.log | 297.05 | 146.53 | -257.933666 | -3.75 |
| S1-HS1 | P | c3v_28.log | 280.0 | 147.02 | -257.933275 | -3.50 |
| S1-HS1 | P | c3v_26.log | 260.0 | 148.13 | -257.931174 | -2.18 |
| S1-HS1 | P | c3v_24.log | 240.0 | 150.48 | -257.925743 | 1.22 |
| S1-HS1 | P | c3v_22.log | 220.0 | 157.40 | -257.915077 | 7.92 |
| S1-HS1 | TS | c3v_ts.log | 207.42 | 207.42 | -257.907005 | 12.98 |