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Atomic Reference Data
for Electronic Structure Calculations |
Holmium
Key to notation | HTML table
67 Ho [Xe] 4f11 6s2
LDA LSD RLDA ScRLDA
Etot = -12061.770549 -12061.832318 -12598.221653 -12586.327154
Ekin = 12056.834803 12056.901019 13816.190980 13568.068898
Ecoul = 4818.796620 4819.075824 4934.922054 4922.259676
Eenuc = -28685.338027 -28685.673127 -31108.212282 -30836.297893
Exc = -252.063945 -252.136035 -241.122405 -240.357836
1s -1902.051908 -1902.046807 -2023.824663 -2026.353643
-1902.046801
2s -305.739294 -305.735313 -338.777190 -339.365803
-305.732162
2p -291.700994 -291.696492 -322.766138 -301.127794
-291.694571 -291.640013
3s -67.785492 -67.807687 -75.680347 -75.812989
-67.750556
3p -61.436304 -61.456139 -68.615231 -64.093076
-61.403837 -62.109415
3d -49.565996 -49.579094 -49.909838 -49.144633
-49.540542 -48.480569
4s -12.985498 -13.028133 -14.920378 -14.946467
-12.931789
4p -10.455303 -10.497615 -12.107242 -11.078862
-10.402091 -10.640301
4d -5.906195 -5.947826 -5.986655 -5.837062
-5.854070 -5.719263
4f -0.272677 -0.309738 -0.148512 -0.128354
-0.227415 -0.112467
5s -1.582088 -1.599612 -1.844941 -1.848358
-1.562101
5p -0.919463 -0.933152 -1.084230 -0.953285
-0.904095 -0.900063
6s -0.133845 -0.135006 -0.144415 -0.144389
-0.132640
67 Ho+ [Xe] 4f11 6s1
LDA LSD RLDA ScRLDA
Etot = -12061.548220 -12061.618462 -12597.982497 -12586.088090
Ekin = 12056.627145 12056.704598 13815.923406 13567.822574
Ecoul = 4803.391100 4803.808303 4918.896943 4906.214797
Eenuc = -28669.651038 -28670.133742 -31091.832131 -30819.919527
Exc = -251.915426 -251.997621 -240.970714 -240.205935
1s -1902.285117 -1902.278015 -2024.067708 -2026.596799
-1902.277665
2s -305.971807 -305.965814 -339.018810 -339.607686
-305.962457
2p -291.933611 -291.927084 -323.007965 -301.369794
-291.924963 -291.881722
3s -68.017285 -68.037459 -75.920529 -76.053492
-67.980255
3p -61.668130 -61.685948 -68.855487 -64.333603
-61.633560 -62.349602
3d -49.797906 -49.808995 -50.150189 -49.385286
-49.770331 -48.720891
4s -13.217696 -13.258320 -15.161116 -15.187540
-13.161773
4p -10.687539 -10.727853 -12.348055 -11.320136
-10.632090 -10.881300
4d -6.138508 -6.178177 -6.227852 -6.078627
-6.084090 -5.960525
4f -0.504958 -0.540378 -0.390234 -0.370363
-0.456957 -0.354136
5s -1.814802 -1.831271 -2.089180 -2.092872
-1.791468
5p -1.151036 -1.164447 -1.327990 -1.196935
-1.131474 -1.143248
6s -0.314577 -0.326212 -0.338002 -0.338067
-0.295756