Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Ruthenium; Ru  [Kr] 4d7 5s1
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 -801.355841 -801.795613
-782.908052
2s -110.536054 -110.533692 -115.348068 -115.434678
-110.518645
2p -102.333649 -102.329562 -106.750607 -103.567797
-102.317908 -101.979903
3s -19.366692 -19.362561 -20.300869 -20.314771
-19.351718
3p -16.145217 -16.141513 -16.941526 -16.397573
-16.129785 -16.131035
3d -10.195668 -10.193708 -10.135962 -10.048944
-10.178406 -9.977303
4s -2.628363 -2.651582 -2.799086 -2.800598
-2.584960
4p -1.667549 -1.691875 -1.792655 -1.707262
-1.622948 -1.667074
4d -0.210375 -0.235493 -0.206292 -0.199041
-0.165695 -0.194378
5s -0.152834 -0.168740 -0.165124 -0.165117
-0.123625
Ruthenium; Ru+  [Kr] 4d7
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 -801.629956 -802.069549
-783.180208
2s -110.800618 -110.801719 -115.617701 -115.704319
-110.786553
2p -102.598471 -102.597798 -107.020575 -103.837698
-102.586159 -102.249775
3s -19.632564 -19.631750 -20.571785 -20.585739
-19.621253
3p -16.411062 -16.410686 -17.212405 -16.668523
-16.399279 -16.401945
3d -10.461175 -10.462604 -10.406485 -10.319530
-10.447452 -10.247843
4s -2.897512 -2.924481 -3.073243 -3.074817
-2.857698
4p -1.937515 -1.965429 -2.067697 -1.982572
-1.896860 -1.942415
4d -0.477077 -0.503895 -0.478223 -0.470806
-0.439152 -0.465921