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Atomic Reference Data for Electronic Structure Calculations, Ruthenium

Ruthenium

Key to notation
44 Ru [Kr] 4d7 5s1
EnergyLDALSDRLDAScRLDA
Etot =-4438.981228-4439.044607-4521.545440-4520.768581
Ekin =4436.0310474436.1056494693.0651374662.961423
Ecoul =1824.8009201825.1943961846.8447641844.917123
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
EnergyLDALSDRLDAScRLDA
Etot =-4438.718980-4438.767375-4521.266740-4520.489922
Ekin =4435.7851394435.8406884692.7674944662.681151
Ecoul =1813.1836661813.4215021835.0019891833.072821
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 April 19, 2017