Key to notation
21      Sc      [Ar] 3d^1 4s^2 

LDA LSD RLDA ScRLDA Etot = -758.679275 -758.685248 -761.836473 -761.830251 Ekin = 757.525200 757.532115 767.085779 766.171674 Ecoul = 318.555762 318.605740 319.734188 319.643878 Eenuc = -1797.853811 -1797.907745 -1812.061408 -1811.065621 Exc = -36.906426 -36.915357 -36.595031 -36.580182 1s -160.184109 -160.181357 -160.779385 -160.804757 -160.181459 2s -17.206464 -17.207840 -17.351551 -17.355047 -17.199024 2p -14.240006 -14.240439 -14.359346 -14.249684 -14.233577 -14.189749 3s -1.988378 -1.999553 -2.007904 -2.008193 -1.972003 3p -1.233165 -1.244357 -1.245827 -1.233386 -1.216970 -1.226899 3d -0.131080 -0.141137 -0.127263 -0.126547 -0.117270 -0.126132 4s -0.156478 -0.160962 -0.157538 -0.157550 -0.150882 21 Sc+ [Ar] 3d^1 4s^1
LDA LSD RLDA ScRLDA Etot = -758.421520 -758.442642 -761.577231 -761.571009 Ekin = 757.283209 757.310367 766.839303 765.926717 Ecoul = 313.264138 313.325909 314.430672 314.340443 Eenuc = -1792.224524 -1792.310123 -1806.414445 -1805.420227 Exc = -36.744343 -36.768796 -36.432761 -36.417941 1s -160.448005 -160.444903 -161.044031 -161.069365 -160.443543 2s -17.466470 -17.468581 -17.612099 -17.615591 -17.457786 2p -14.500362 -14.501351 -14.620256 -14.510573 -14.492708 -14.450635 3s -2.248011 -2.260896 -2.268098 -2.268393 -2.228265 3p -1.492431 -1.505635 -1.505682 -1.493232 -1.472120 -1.486731 3d -0.380828 -0.396120 -0.377331 -0.376562 -0.356609 -0.376103 4s -0.363506 -0.380039 -0.365454 -0.365476 -0.333713
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