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Atomic Reference Data for Electronic Structure Calculations, Platinum
Platinum (Key to notation)
78 Pt [Xe] 4f14 5d9 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -17326.576377 | -17326.590110 | -18399.215801 | -18366.632397 |
| Ekin = | 17320.592847 | 17320.609710 | 20975.239528 | 20412.559146 |
| Ecoul = | 6958.348706 | 6958.546347 | 7178.033836 | 7152.388812 |
| Eenuc = | -41279.089979 | -41279.301033 | -46243.444057 | -45623.668053 |
| Exc = | -326.427950 | -326.445135 | -309.045109 | -307.912303 |
| 1s | -2613.096532 | -2613.094116 -2613.093624 | -2857.485793 | -2862.466310 |
| 2s | -434.858003 | -434.856671 -434.854095 | -502.202126 | -503.415250 |
| 2p | -417.960530 | -417.958967 -417.956843 | -481.660768 -418.961606 | -436.988473 |
| 3s | -101.274869 | -101.273007 -101.271514 | -118.010661 | -118.306156 |
| 3p | -93.309108 | -93.307239 -93.305758 | -108.735067 -94.938089 | -98.921767 |
| 3d | -78.400271 | -78.398627 -78.396696 | -79.426231 -76.435279 | -77.824850 |
| 4s | -21.110651 | -21.109418 -21.106712 | -25.328067 | -25.393016 |
| 4p | -17.697297 | -17.696143 -17.693280 | -21.383680 -18.087196 | -19.021554 |
| 4d | -11.419476 | -11.418557 -11.415227 | -11.603639 -10.987462 | -11.261688 |
| 4f | -3.038049 | -3.037646 -3.033285 | -2.666956 -2.539966 | -2.603179 |
| 5s | -2.950526 | -2.957320 -2.938520 | -3.727034 | -3.736270 |
| 5p | -1.884256 | -1.891890 -1.871371 | -2.461916 -1.912464 | -2.061800 |
| 5d | -0.273634 | -0.283902 -0.257852 | -0.265999 -0.216936-0.216936 | -0.235132 |
| 6s | -0.161308 | -0.172888 -0.143855 | -0.218086 | -0.217611 |
78 Pt+ [Xe] 4f14 5d9
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -17326.300248 | -17326.305178 | -18398.866675 | -18366.283753 |
| Ekin = | 17320.334387 | 17320.340026 | 20974.712911 | 20412.129186 |
| Ecoul = | 6936.594742 | 6936.626490 | 7154.545435 | 7128.866772 |
| Eenuc = | -41256.976406 | -41257.012975 | -46219.285439 | -45599.572916 |
| Exc = | -326.252971 | -326.258718 | -308.839583 | -307.706796 |
| 1s | -2613.377672 | -2613.377245 -2613.377161 | -2857.791164 | -2862.771428 |
| 2s | -435.137400 | -435.138216 -435.135655 | -502.503805 | -503.717227 |
| 2p | -418.240000 | -418.240567 -418.238502 | -481.962711 -419.263282 | -437.290506 |
| 3s | -101.554890 | -101.555111 -101.553764 | -118.312929 | -118.608855 |
| 3p | -93.589113 | -93.589326 -93.587993 | -109.037303 -95.240360 | -99.224460 |
| 3d | -78.680070 | -78.680537 -78.678691 | -79.728175 -76.737252 | -78.127252 |
| 4s | -21.390972 | -21.391760 -21.389319 | -25.630696 | -25.696109 |
| 4p | -17.977609 | -17.978471 -17.975880 | -21.686294 -18.389823 | -19.324645 |
| 4d | -11.699743 | -11.700838 -11.697781 | -11.906185 -11.290010 | -11.564704 |
| 4f | -3.318381 | -3.319985 -3.315905 | -2.969598 -2.842619 | -2.906300 |
| 5s | -3.232724 | -3.241519 -3.222971 | -4.031025 | -4.040753 |
| 5p | -2.167177 | -2.176569 -2.156819 | -2.766743 -2.218232 | -2.367803 |
| 5d | -0.553524 | -0.562950 -0.543223 | -0.567995 -0.517367 | -0.536707 |
Created October 15, 2015, Updated September 4, 2024