|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Nitrogen; N [He] 2s2 2p3 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -54.025016 | -54.136799 | -54.043484 | -54.043482 |
| Ekin | 53.731727 | 53.861177 | 53.787205 | 53.782518 |
| Ecoul | 25.799845 | 26.005085 | 25.808674 | 25.807921 |
| Eenuc | -127.416229 | -127.717840 | -127.509302 | -127.504081 |
| Exc | -6.140359 | -6.285222 | -6.130060 | -6.129840 |
| 1s | -14.011501 | -13.995697 | -14.010000 | -14.010307 |
| -13.930559 | ||||
| 2s | -0.676151 | -0.720760 | -0.676677 | -0.676692 |
| -0.561354 | ||||
| 2p | -0.266297 | -0.308848 | -0.266623 | -0.266162 |
| -0.160705 | -0.265913 | |||
| Nitrogen; 7 [He] 2s2 2p2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -53.520082 | -53.585407 | -53.538713 | -53.538712 |
| Ekin | 53.255692 | 53.331119 | 53.311661 | 53.306802 |
| Ecoul | 22.181541 | 22.264481 | 22.190512 | 22.189690 |
| Eenuc | -123.202205 | -123.346206 | -123.296050 | -123.290604 |
| Exc | -5.755110 | -5.834802 | -5.744837 | -5.744600 |
| 1s | -14.634672 | -14.638586 | -14.633058 | -14.633384 |
| -14.584171 | ||||
| 2s | -1.184338 | -1.231480 | -1.184926 | -1.184950 |
| -1.100563 | ||||
| 2p | -0.765380 | -0.813149 | -0.765805 | -0.765234 |
| -0.681345 | -0.764914 | |||