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Atomic Reference Data for Electronic Structure Calculations, Mercury
Mercury (Key to notation)
80 Hg [Xe] 4f14 5d10 6s2
| Energy | 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 -2755.022637 | -3029.900293 | -3035.505153 |
| 2s | -461.278640 | -461.278640 -461.278640 | -537.186737 | -538.563629 |
| 2p | -443.848676 | -443.848676 -443.848676 | -515.707614 -445.096377 | -465.159286 |
| 3s | -108.597921 | -108.597921 -108.597921 | -127.530438 | -127.870661 |
| 3p | -100.328031 | -100.328031 -100.328031 | -117.807774 -102.150248 | -106.622314 |
| 3d | -84.845492 | -84.845492 -84.845492 | -86.000958 -82.626504 | -84.195815 |
| 4s | -23.222921 | -23.222921 -23.222921 | -28.009753 | -28.086349 |
| 4p | -19.636187 | -19.636187 -19.636187 | -23.832949 -20.041059 | -21.105095 |
| 4d | -13.019221 | -13.019221 -13.019221 | -13.193867 -12.483256 | -12.800533 |
| 4f | -4.110291 | -4.110291 -4.110291 | -3.630123 -3.476034 | -3.554327 |
| 5s | -3.423486 | -3.423486 -3.423486 | -4.323437 | -4.334810 |
| 5p | -2.261975 | -2.261975 -2.261975 | -2.937372 -2.265133 | -2.446106 |
| 5d | -0.452552 | -0.452552 -0.452552 | -0.413653 -0.345891 | -0.371655 |
| 6s | -0.205137 | -0.205137 -0.205137 | -0.260888 | -0.260552 |
80 Hg+ [Xe] 4f14 5d10 6s1
| Energy | 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 -2755.328297 | -3030.236886 | -3035.841460 |
| 2s | -461.584280 | -461.583176 -461.583016 | -537.519852 | -538.897016 |
| 2p | -444.154385 | -444.153298 -444.153100 | -516.040980 -445.429474 | -465.492715 |
| 3s | -108.903989 | -108.902976 -108.902690 | -127.863996 | -128.204621 |
| 3p | -100.634090 | -100.633077 -100.632788 | -118.141304 -102.483806 | -106.956269 |
| 3d | -85.151394 | -85.150343 -85.150118 | -86.334227 -82.959799 | -84.529514 |
| 4s | -23.529187 | -23.528309 -23.527796 | -28.343632 | -28.420664 |
| 4p | -19.942443 | -19.941574 -19.941046 | -24.166815 -20.374941 | -21.439411 |
| 4d | -13.325438 | -13.324576 -13.324034 | -13.527677 -12.817068 | -13.134785 |
| 4f | -4.416525 | -4.415689 -4.415107 | -3.963981 -3.809900 | -3.888635 |
| 5s | -3.730550 | -3.730147 -3.728926 | -4.658173 | -4.670004 |
| 5p | -2.569262 | -2.569220 -2.567315 | -3.272565 -2.600850 | -2.782151 |
| 5d | -0.756766 | -0.759578 -0.751876 | -0.745420 -0.676276 | -0.703069 |
| 6s | -0.462613 | -0.474533 -0.446673 | -0.553055 | -0.552973 |
Created October 15, 2015, Updated August 15, 2025