root / examples / Mopac / HCN_zmat / Scan.dat @ 12
Historique | Voir | Annoter | Télécharger (1,27 ko)
| 1 | 1 | pfleura2 | # b H 1C 2 |
|---|---|---|---|
| 2 | 1 | pfleura2 | # b C 2N 3 |
| 3 | 1 | pfleura2 | # a H 1C 2N 3 |
| 4 | 1 | pfleura2 | 0.00000 1.06516 1.15472 180.00000 0.048670 |
| 5 | 1 | pfleura2 | 0.29669 1.06604 1.15531 168.31510 0.050849 |
| 6 | 1 | pfleura2 | 0.59298 1.06455 1.15738 156.76739 0.057260 |
| 7 | 1 | pfleura2 | 0.90202 1.06557 1.16045 144.93983 0.068088 |
| 8 | 1 | pfleura2 | 1.22024 1.06713 1.16454 133.09465 0.082931 |
| 9 | 1 | pfleura2 | 1.54035 1.09350 1.16874 121.54817 0.100726 |
| 10 | 1 | pfleura2 | 1.88639 1.10449 1.17485 109.68897 0.121098 |
| 11 | 1 | pfleura2 | 2.25174 1.06194 1.15686 99.06938 0.142634 |
| 12 | 1 | pfleura2 | 2.59807 1.17676 1.17753 88.90113 0.158129 |
| 13 | 1 | pfleura2 | 2.97521 1.22413 1.20070 77.67070 0.172169 |
| 14 | 1 | pfleura2 | 3.38291 1.30236 1.20920 66.90604 0.176724 |
| 15 | 1 | pfleura2 | 3.83453 1.39171 1.21445 56.04613 0.168996 |
| 16 | 1 | pfleura2 | 4.38442 1.53080 1.21165 44.53930 0.149572 |
| 17 | 1 | pfleura2 | 4.77578 1.67382 1.20336 38.06188 0.132667 |
| 18 | 1 | pfleura2 | 5.21120 1.81084 1.19438 30.70012 0.114208 |
| 19 | 1 | pfleura2 | 5.74554 1.98394 1.13026 23.85200 0.101114 |
| 20 | 1 | pfleura2 | 6.44360 2.08220 1.15697 10.84773 0.074188 |
| 21 | 1 | pfleura2 | 7.04812 2.14809 1.16107 NaN 0.067649 |