| Atomic Reference Data for Electronic Structure Calculations |
|
| Mercury; Hg [Xe] 4f14 5d10 6s2 |
|
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 |
|
|
|
| Mercury; Hg+ [Xe] 4f14 5d10 6s1 |
|
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 |
|
|
|
