Key to notation
80 Hg [Xe] 4f^14 5d^10 6s^2
LDA LSD RLDA ScRLDA
Etot = -18404.274220 -18404.274220 -19610.685763 -19572.039277
Ekin = 18398.108387 18398.108387 22542.379457 21893.543019
Ecoul = 7374.994996 7374.994996 7623.259953 7594.228549
Eenuc = -43837.047179 -43837.047179 -49454.730395 -48739.415505
Exc = -340.330424 -340.330424 -321.594778 -320.395340
1s -2755.022637 -2755.022637 -3029.900293 -3035.505153
-2755.022637
2s -461.278640 -461.278640 -537.186737 -538.563629
-461.278640
2p -443.848676 -443.848676 -515.707614 -465.159286
-443.848676 -445.096377
3s -108.597921 -108.597921 -127.530438 -127.870661
-108.597921
3p -100.328031 -100.328031 -117.807774 -106.622314
-100.328031 -102.150248
3d -84.845492 -84.845492 -86.000958 -84.195815
-84.845492 -82.626504
4s -23.222921 -23.222921 -28.009753 -28.086349
-23.222921
4p -19.636187 -19.636187 -23.832949 -21.105095
-19.636187 -20.041059
4d -13.019221 -13.019221 -13.193867 -12.800533
-13.019221 -12.483256
4f -4.110291 -4.110291 -3.630123 -3.554327
-4.110291 -3.476034
5s -3.423486 -3.423486 -4.323437 -4.334810
-3.423486
5p -2.261975 -2.261975 -2.937372 -2.446106
-2.261975 -2.265133
5d -0.452552 -0.452552 -0.413653 -0.371655
-0.452552 -0.345891
6s -0.205137 -0.205137 -0.260888 -0.260552
-0.205137
80 Hg+ [Xe] 4f^14 5d^10 6s^1
LDA LSD RLDA ScRLDA
Etot = -18403.943001 -18403.949940 -19610.281408 -19571.635299
Ekin = 18397.797336 18397.806350 22541.791905 21893.055932
Ecoul = 7350.679007 7350.764968 7596.733727 7567.670340
Eenuc = -43812.305927 -43812.398920 -49427.463170 -48712.217151
Exc = -340.113417 -340.122338 -321.343869 -320.144421
1s -2755.329777 -2755.328902 -3030.236886 -3035.841460
-2755.328297
2s -461.584280 -461.583176 -537.519852 -538.897016
-461.583016
2p -444.154385 -444.153298 -516.040980 -465.492715
-444.153100 -445.429474
3s -108.903989 -108.902976 -127.863996 -128.204621
-108.902690
3p -100.634090 -100.633077 -118.141304 -106.956269
-100.632788 -102.483806
3d -85.151394 -85.150343 -86.334227 -84.529514
-85.150118 -82.959799
4s -23.529187 -23.528309 -28.343632 -28.420664
-23.527796
4p -19.942443 -19.941574 -24.166815 -21.439411
-19.941046 -20.374941
4d -13.325438 -13.324576 -13.527677 -13.134785
-13.324034 -12.817068
4f -4.416525 -4.415689 -3.963981 -3.888635
-4.415107 -3.809900
5s -3.730550 -3.730147 -4.658173 -4.670004
-3.728926
5p -2.569262 -2.569220 -3.272565 -2.782151
-2.567315 -2.600850
5d -0.756766 -0.759578 -0.745420 -0.703069
-0.751876 -0.676276
6s -0.462613 -0.474533 -0.553055 -0.552973
-0.446673
Return to periodic table