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
Gallium; Gd  [Xe] 4f7 5d1 6s2
LDA LSD RLDA ScRLDA
Etot -10816.653877 -10817.015588 -11253.521213 -11244.701678
Ekin 10812.026730 10812.416901 12232.345224 12036.507074
Ecoul 4273.725204 4275.692791 4373.774424 4363.353887
Eenuc -25670.165341 -25672.462978 -27636.822576 -27422.418209
Exc -232.240470 -232.662302 -222.818285 -222.144431
1s -1728.625195 -1728.588558 -1827.512561 -1829.594357
-1728.588559
2s -275.363130 -275.327223 -302.005470 -302.485364
-275.320070
2p -262.081616 -262.044950 -287.077409 -269.611367
-262.040430 -261.791408
3s -60.764408 -60.782510 -66.969454 -67.076417
-60.658331
3p -54.836922 -54.850217 -60.443038 -56.858628
-54.736224 -55.253146
3d -43.754556 -43.753962 -43.898364 -43.292147
-43.669173 -42.761540
4s -11.986486 -12.060812 -13.467046 -13.488617
-11.833326
4p -9.669866 -9.743881 -10.919046 -10.110469
-9.518093 -9.756722
4d -5.531835 -5.605206 -5.537591 -5.420580
-5.383254 -5.326485
4f -0.489012 -0.557719 -0.348286 -0.333196
-0.357123 -0.320365
5s -1.608477 -1.646978 -1.822590 -1.825720
-1.541969
5p -0.978749 -1.011172 -1.116922 -1.003941
-0.923668 -0.956286
5d -0.127220 -0.143619 -0.105650 -0.099570
-0.102139 -0.095681
6s -0.143627 -0.150526 -0.156391 -0.156413
-0.133598
Gallium; Gd+  [Xe] 4f7 5d1 6s1
LDA LSD RLDA ScRLDA
Etot -10816.420381 -10816.800923 -11253.270114 -11244.450581
Ekin 10811.808161 10812.222138 12232.067055 12036.249338
Ecoul 4259.301541 4261.394792 4358.835185 4348.405888
Eenuc -25655.441102 -25657.887754 -27621.511179 -27407.118473
Exc -232.088981 -232.530099 -222.661175 -221.987333
1s -1728.854049 -1728.815448 -1827.750098 -1829.831855
-1728.815083
2s -275.591167 -275.553551 -302.241625 -302.721627
-275.546074
2p -262.309723 -262.271297 -287.313685 -269.847692
-262.266482 -262.027607
3s -60.992235 -61.008782 -67.205191 -67.312298
-60.884226
3p -55.064763 -55.076494 -60.678796 -57.094515
-54.962130 -55.488882
3d -43.982393 -43.980226 -44.134099 -43.528024
-43.895079 -42.997269
4s -12.214348 -12.287047 -13.702881 -13.724606
-12.058832
4p -9.897725 -9.970115 -11.154891 -10.346487
-9.743556 -9.992595
4d -5.759667 -5.831434 -5.773459 -5.656606
-5.608586 -5.562359
4f -0.716631 -0.783886 -0.583979 -0.569032
-0.581599 -0.556034
5s -1.835634 -1.872969 -2.058401 -2.061685
-1.764674
5p -1.205229 -1.236985 -1.352300 -1.239219
-1.144675 -1.191272
5d -0.340887 -0.361496 -0.325099 -0.318230
-0.301366 -0.313548
6s -0.327016 -0.342688 -0.349842 -0.349965
-0.296249