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Atomic: M.A.C. | Reference
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Atomic Reference Data for Electronic Structure Calculations
Polonium; Po  [Xe] 4f14 5d10 6s2 6p4
LDA LSD RLDA ScRLDA
Etot -20671.256539 -20671.273855 -22187.563959 -22133.678779
Ekin 20664.756110 20664.777505 25967.146314 25108.089737
Ecoul 8200.970142 8201.187198 8513.424952 8475.713236
Eenuc -49169.103742 -49169.338082 -56321.951182 -55372.632927
Exc -367.879049 -367.900477 -346.184043 -344.848825
1s -3050.988417 -3050.986187 -3396.461191 -3403.541382
-3050.985077
2s -517.275843 -517.273342 -613.108455 -614.883273
-517.272837
2p -498.771920 -498.769565 -589.624047 -525.295428
-498.768755 -500.624784
3s -124.783683 -124.781300 -148.867460 -149.324361
-124.780622
3p -115.898384 -115.896049 -138.203148 -123.780039
-115.895271 -118.183514
3d -99.256068 -99.253696 -100.732005 -98.470041
-99.252982 -96.479462
4s -28.422540 -28.420459 -34.587486 -34.701600
-28.419244
4p -24.481337 -24.479291 -29.921276 -26.318458
-24.478008 -24.942214
4d -17.173307 -17.171289 -17.347952 -16.842077
-17.169952 -16.413934
4f -7.206499 -7.204524 -6.489033 -6.393611
-7.203109 -6.269504
5s -5.027447 -5.026610 -6.270680 -6.296310
-5.023183
5p -3.655382 -3.654801 -4.619932 -3.895750
-3.650884 -3.623753
5d -1.386458 -1.387693 -1.296859 -1.227885
-1.380139 -1.170132
6s -0.493528 -0.508059 -0.625086 -0.629214
-0.472876
6p -0.217889 -0.232423 -0.279952 -0.213472
-0.197575 -0.189910
Polonium; Po+  [Xe] 4f14 5d10 6s2 6p3
LDA LSD RLDA ScRLDA
Etot -20670.907996 -20670.954321 -22187.211055 -22133.332529
Ekin 20664.429857 20664.487440 25966.791688 25107.769598
Ecoul 8175.121560 8175.578490 8486.984248 8449.357913
Eenuc -49142.840153 -49143.345608 -56295.064926 -55345.871965
Exc -367.619259 -367.674642 -345.922066 -344.588076
1s -3051.301411 -3051.296377 -3396.781593 -3403.860403
-3051.294463
2s -517.587889 -517.582402 -613.427554 -615.201227
-517.581533
2p -499.084104 -499.078867 -589.943400 -525.613500
-499.077470 -500.943959
3s -125.095415 -125.090167 -149.186192 -149.641997
-125.089000
3p -116.210147 -116.204981 -138.521926 -124.097689
-116.203640 -118.502248
3d -99.567832 -99.562596 -101.050714 -98.787653
-99.561365 -96.798160
4s -28.733975 -28.729288 -34.905970 -35.019002
-28.727193
4p -24.792770 -24.788142 -30.239763 -26.635833
-24.785932 -25.260656
4d -17.484720 -17.480141 -17.666367 -17.159405
-17.477837 -16.732332
4f -7.517879 -7.513377 -6.807393 -6.710892
-7.510940 -6.587855
5s -5.337699 -5.335318 -6.588281 -6.612854
-5.329403
5p -3.965426 -3.963512 -4.937424 -4.212037
-3.956726 -3.941008
5d -1.695216 -1.696428 -1.612695 -1.542578
-1.683298 -1.485582
6s -0.778476 -0.801588 -0.923044 -0.926999
-0.740190
6p -0.484801 -0.508375 -0.561694 -0.485472
-0.445886 -0.457420