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Atomic Reference Data for Electronic Structure Calculations, Titanium
Titanium (Key to notation)
22 Ti [Ar] 3d2 4s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -847.277216 | -847.303463 | -851.162463 | -851.153978 |
| Ekin = | 846.050533 | 846.080558 | 857.825375 | 856.687119 |
| Ecoul = | 355.232355 | 355.394778 | 356.620978 | 356.511854 |
| Eenuc = | -2008.740849 | -2008.923404 | -2026.150639 | -2024.912351 |
| Exc = | -39.819256 | -39.855395 | -39.458177 | -39.440599 |
| 1s | -177.276643 | -177.267886 -177.267959 | -178.025322 | -178.055629 |
| 2s | -19.457901 | -19.459217 -19.436951 | -19.642824 | -19.647115 |
| 2p | -16.285339 | -16.284261 -16.267021 | -16.439503 -16.228623 | -16.302981 |
| 3s | -2.258007 | -2.280397 -2.218929 | -2.284637 | -2.285010 |
| 3p | -1.422947 | -1.445186 -1.384658 | -1.441054 -1.416663 | -1.425014 |
| 3d | -0.170010 | -0.190033 -0.137659 | -0.165803 -0.164085 | -0.164740 |
| 4s | -0.167106 | -0.174774 -0.156623 | -0.168574 | -0.168588 |
22 Ti+ [Ar] 3d2 4s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -847.002868 | -847.050712 | -850.886073 | -850.877587 |
| Ekin = | 845.792637 | 845.850716 | 857.561313 | 856.425137 |
| Ecoul = | 349.470572 | 349.639502 | 350.843715 | 350.734681 |
| Eenuc = | -2002.615317 | -2002.832921 | -2020.001722 | -2018.765567 |
| Exc = | -39.650760 | -39.708009 | -39.289379 | -39.271839 |
| 1s | -177.550278 | -177.541423 -177.539991 | -178.299896 | -178.330152 |
| 2s | -19.726479 | -19.729367 -19.704909 | -19.912055 | -19.916340 |
| 2p | -16.554375 | -16.554624 -16.535436 | -16.709212 -16.498300 | -16.572660 |
| 3s | -2.528003 | -2.552270 -2.485416 | -2.555314 | -2.555694 |
| 3p | -1.692886 | -1.717152 -1.650279 | -1.711705 -1.687323 | -1.695678 |
| 3d | -0.433219 | -0.457827 -0.389658 | -0.429583 -0.427777 | -0.428476 |
| 4s | -0.386279 | -0.405716 -0.347763 | -0.388925 | -0.388952 |
Created October 15, 2015, Updated September 3, 2024