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Atomic Reference Data for Electronic Structure Calculations, Scandium

Scandium

Key to notation
21 Sc [Ar] 3d1 4s2
EnergyLDALSDRLDAScRLDA
Etot =-758.679275-758.685248-761.836473-761.830251
Ekin =757.525200757.532115767.085779766.171674
Ecoul =318.555762318.605740319.734188319.643878
Eenuc =-1797.853811-1797.907745-1812.061408-1811.065621
Exc =-36.906426-36.915357-36.595031-36.580182
1s-160.184109-160.181357
-160.181459
-160.779385-160.804757
2s-17.206464-17.207840
-17.199024
-17.351551-17.355047
2p-14.240006-14.240439
-14.233577
-14.359346
-14.189749
-14.249684
3s-1.988378-1.999553
-1.972003
-2.007904-2.008193
3p-1.233165-1.244357
-1.216970
-1.245827
-1.226899
-1.233386
3d-0.131080-0.141137
-0.117270
-0.127263
-0.126132
-0.126547
4s-0.156478-0.160962
-0.150882
-0.157538-0.157550
21 Sc+ [Ar] 3d1 4s1
EnergyLDALSDRLDAScRLDA
Etot =-758.421520-758.442642-761.577231-761.571009
Ekin =757.283209757.310367766.839303765.926717
Ecoul =313.264138313.325909314.430672314.340443
Eenuc =-1792.224524-1792.310123-1806.414445-1805.420227
Exc =-36.744343-36.768796-36.432761-36.417941
1s-160.448005-160.444903
-160.443543
-161.044031-161.069365
2s-17.466470-17.468581
-17.457786
-17.612099-17.615591
2p-14.500362-14.501351
-14.492708
-14.620256
-14.450635
-14.510573
3s-2.248011-2.260896
-2.228265
-2.268098-2.268393
3p-1.492431-1.505635
-1.472120
-1.505682
-1.486731
-1.493232
3d-0.380828-0.396120
-0.356609
-0.377331
-0.376103
-0.376562
4s-0.363506-0.380039
-0.333713
-0.365454-0.365476

 

Created October 15, 2015, Updated April 14, 2017