Key to notation
43 Tc [Kr] 4d^5 5s^2
LDA LSD RLDA ScRLDA
Etot = -4202.188857 -4202.325611 -4276.816006 -4276.146300
Ekin = 4199.331793 4199.490170 4431.276336 4404.321224
Ecoul = 1724.900741 1725.578215 1745.476452 1743.727394
Eenuc = -10004.790618 -10005.598726 -10334.761955 -10305.569977
Exc = -121.630774 -121.795270 -118.806839 -118.624940
1s -745.742024 -745.723044 -762.361160 -762.762646
-745.722687
2s -104.567508 -104.559873 -108.889374 -108.967653
-104.536212
2p -96.610210 -96.599794 -100.569207 -97.698491
-96.581672 -96.259687
3s -18.135303 -18.125551 -18.953545 -18.965892
-18.108993
3p -15.041738 -15.032675 -15.733946 -15.250187
-15.014633 -15.012213
3d -9.339860 -9.333566 -9.270275 -9.193732
-9.309538 -9.130882
4s -2.550712 -2.588303 -2.688542 -2.689941
-2.475621
4p -1.643230 -1.683092 -1.740912 -1.666630
-1.566272 -1.631370
4d -0.270262 -0.310116 -0.257659 -0.251274
-0.200026 -0.247073
5s -0.183636 -0.200501 -0.192748 -0.192768
-0.159363
43 Tc+ [Kr] 4d^5 5s^1
LDA LSD RLDA ScRLDA
Etot = -4201.892172 -4202.066863 -4276.507070 -4275.837375
Ekin = 4199.053108 4199.259233 4430.959137 4404.016895
Ecoul = 1713.242277 1714.049484 1733.621049 1731.870590
Eenuc = -9992.743169 -9993.727675 -10322.471285 -10293.290716
Exc = -121.444387 -121.647905 -118.615970 -118.434144
1s -746.019034 -745.997098 -762.643375 -763.044733
-745.995939
2s -104.841831 -104.832214 -109.168215 -109.246508
-104.807542
2p -96.884731 -96.872204 -100.848299 -97.977542
-96.853190 -96.538709
3s -18.410248 -18.398332 -19.233013 -19.245406
-18.380567
3p -15.316668 -15.305465 -16.013392 -15.529684
-15.286175 -15.291666
3d -9.614581 -9.606267 -9.549483 -9.472991
-9.580895 -9.410096
4s -2.826509 -2.862533 -2.968955 -2.970408
-2.745184
4p -1.919165 -1.957484 -2.021555 -1.947371
-1.835012 -1.912074
4d -0.541240 -0.581551 -0.533057 -0.526521
-0.455568 -0.522121
5s -0.414364 -0.439241 -0.429799 -0.429861
-0.356858
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