Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Bismuth; Bi  [Xe] 4f14 5d10 6s2 6p3
LDA LSD RLDA ScRLDA
Etot -20090.414449 -20090.453943 -21523.568903 -21473.928782
Ekin 20083.999522 20084.049302 25072.411183 24271.188070
Ecoul 7989.999458 7990.617697 8285.370514 8250.008963
Eenuc -47803.484105 -47804.141155 -54541.343838 -53656.421789
Exc -360.929324 -360.979787 -340.006762 -338.704027
1s -2975.550959 -2975.543735 -3302.086274 -3308.767700
-2975.542382
2s -502.950758 -502.943206 -593.426961 -595.093629
-502.942647
2p -484.716359 -484.708988 -570.461192 -509.853412
-484.708043 -486.404040
3s -120.613998 -120.606635 -143.308860 -143.733840
-120.605837
3p -111.883393 -111.876088 -132.886196 -119.340536
-111.875166 -114.043678
3d -95.532476 -95.525117 -96.921082 -94.780745
-95.524284 -92.902698
4s -27.070340 -27.063374 -32.859470 -32.963243
-27.061927
4p -23.218641 -23.211718 -28.318752 -24.955275
-23.210188 -23.663146
4d -16.084817 -16.077931 -16.257998 -15.782515
-16.076332 -15.384422
4f -6.382744 -6.375924 -5.728200 -5.638061
-6.374212 -5.526535
5s -4.611934 -4.606612 -5.758438 -5.780180
-4.602514
5p -3.293637 -3.288694 -4.176012 -3.517451
-3.283907 -3.270574
5d -1.139408 -1.137372 -1.063136 -1.001713
-1.126794 -0.952668
6s -0.426129 -0.443921 -0.536882 -0.539987
-0.391121
6p -0.180198 -0.198520 -0.228107 -0.175191
-0.145543 -0.156444
Bismuth; Bi+  [Xe] 4f14 5d10 6s2 6p2
LDA LSD RLDA ScRLDA
Etot -20090.112070 -20090.133387 -21523.264151 -21473.629506
Ekin 20083.717848 20083.744728 25072.110579 24270.914141
Ecoul 7965.697619 7965.936878 8260.495405 8225.231983
Eenuc -47778.832411 -47779.093930 -54516.099651 -53631.306294
Exc -360.695126 -360.721063 -339.770485 -338.469336
1s -2975.848322 -2975.845728 -3302.390801 -3309.070755
-2975.844648
2s -503.247222 -503.244341 -593.730268 -595.395659
-503.243893
2p -485.012951 -485.010219 -570.764739 -510.155556
-485.009462 -486.707425
3s -120.910218 -120.907473 -143.611889 -144.035631
-120.906835
3p -112.179641 -112.176943 -133.189263 -119.642341
-112.176205 -114.346713
3d -95.828713 -95.825974 -97.224078 -95.082503
-95.825306 -93.205686
4s -27.366348 -27.363906 -33.162333 -33.264876
-27.362748
4p -23.514648 -23.512239 -28.621619 -25.256891
-23.511015 -23.965982
4d -16.380804 -16.378424 -16.560808 -16.084093
-16.377146 -15.687222
4f -6.678701 -6.676372 -6.030968 -5.939600
-6.675003 -5.829296
5s -4.907088 -4.905900 -6.060710 -6.081233
-4.902616
5p -3.588638 -3.587748 -4.478231 -3.818372
-3.583905 -3.572664
5d -1.433137 -1.434526 -1.363866 -1.301118
-1.426094 -1.253006
6s -0.695853 -0.712523 -0.819687 -0.822364
-0.671020
6p -0.430506 -0.447749 -0.493083 -0.430169
-0.404726 -0.407248