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Atomic Reference Data for Electronic Structure Calculations, Ruthenium
Ruthenium (Key to notation)
44 Ru [Kr] 4d7 5s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -4438.981228 | -4439.044607 | -4521.545440 | -4520.768581 |
| Ekin = | 4436.031047 | 4436.105649 | 4693.065137 | 4662.961423 |
| Ecoul = | 1824.800920 | 1825.194396 | 1846.844764 | 1844.917123 |
| Eenuc = | -10573.323640 | -10573.779082 | -10938.009162 | -10905.397430 |
| Exc = | -126.489556 | -126.565569 | -123.446179 | -123.249697 |
| 1s | -782.918621 | -782.908936 -782.908052 | -801.355841 | -801.795613 |
| 2s | -110.536054 | -110.533692 -110.518645 | -115.348068 | -115.434678 |
| 2p | -102.333649 | -102.329562 -102.317908 | -106.750607 -101.979903 | -103.567797 |
| 3s | -19.366692 | -19.362561 -19.351718 | -20.300869 | -20.314771 |
| 3p | -16.145217 | -16.141513 | -16.941526 | -16.397573 |
| 3d | -10.195668 | -10.193708 -10.178406 | -10.135962 -9.977303 | -10.048944 |
| 4s | -2.628363 | -2.651582 -2.584960 | -2.799086 | -2.800598 |
| 4p | -1.667549 | -1.691875 -1.622948 | -1.792655 -1.667074 | -1.707262 |
| 4d | -0.210375 | -0.235493 -0.165695 | -0.206292 -0.194378 | -0.199041 |
| 5s | -0.152834 | -0.168740 -0.123625 | -0.165124 | -0.165117 |
44 Ru+ [Kr] 4d7
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -4438.718980 | -4438.767375 | -4521.266740 | -4520.489922 |
| Ekin = | 4435.785139 | 4435.840688 | 4692.767494 | 4662.681151 |
| Ecoul = | 1813.183666 | 1813.421502 | 1835.001989 | 1833.072821 |
| Eenuc = | -10561.354346 | -10561.638263 | -10925.752439 | -10893.156486 |
| Exc = | -126.333439 | -126.391302 | -123.283783 | -123.087408 |
| 1s | -783.186773 | -783.180393 -783.180208 | -801.629956 | -802.069549 |
| 2s | -110.800618 | -110.801719 -110.786553 | -115.617701 | -115.704319 |
| 2p | -102.598471 | -102.597798 -102.586159 | -107.020575 -102.249775 | -103.837698 |
| 3s | -19.632564 | -19.631750 -19.621253 | -20.571785 | -20.585739 |
| 3p | -16.411062 | -16.410686 -16.399279 | -17.212405 -16.401945 | -16.668523 |
| 3d | -10.461175 | -10.462604 -10.447452 | -10.406485 -10.247843 | -10.319530 |
| 4s | -2.897512 | -2.924481 -2.857698 | -3.073243 | -3.074817 |
| 4p | -1.937515 | -1.965429 -1.896860 | -2.067697 -1.942415 | -1.982572 |
| 4d | -0.477077 | -0.503895 -0.439152 | -0.478223 -0.465921 | -0.470806 |
Created October 15, 2015, Updated August 15, 2025