Key to notation
36 Kr [Ar] 3d^10 4s^2 4p^6
LDA LSD RLDA ScRLDA
Etot = -2750.147940 -2750.147940 -2784.199238 -2783.987300
Ekin = 2747.813142 2747.813142 2852.569866 2841.145380
Ecoul = 1171.723688 1171.723688 1181.732417 1180.932299
Eenuc = -6577.865761 -6577.865761 -6728.329838 -6715.990502
Exc = -91.819009 -91.819009 -90.171683 -90.074477
1s -509.982989 -509.982989 -517.456410 -517.653657
-509.982989
2s -66.285953 -66.285953 -68.209637 -68.244623
-66.285953
2p -60.017328 -60.017328 -61.753188 -60.457306
-60.017328 -59.789712
3s -9.315192 -9.315192 -9.639319 -9.643676
-9.315192
3p -7.086634 -7.086634 -7.347319 -7.154156
-7.086634 -7.057577
3d -3.074109 -3.074109 -3.032140 -3.005055
-3.074109 -2.984281
4s -0.820574 -0.820574 -0.851373 -0.851681
-0.820574
4p -0.346340 -0.346340 -0.361325 -0.345161
-0.346340 -0.337423
36 Kr+ [Ar] 3d^10 4s^2 4p^5
LDA LSD RLDA ScRLDA
Etot = -2749.616630 -2749.623528 -2783.668475 -2783.456830
Ekin = 2747.309879 2747.318006 2852.067868 2840.643892
Ecoul = 1156.483772 1156.508957 1166.452284 1165.651043
Eenuc = -6561.959351 -6561.991528 -6712.385027 -6700.045411
Exc = -91.450930 -91.458964 -89.803600 -89.706354
1s -510.426134 -510.426804 -517.900649 -518.097890
-510.423681
2s -66.725330 -66.725525 -68.650112 -68.685113
-66.723445
2p -60.457276 -60.457885 -62.194282 -60.898353
-60.454961 -60.230720
3s -9.751626 -9.752932 -10.076921 -10.081309
-9.748792
3p -7.523009 -7.524553 -7.784881 -7.591680
-7.519930 -7.495036
3d -3.510002 -3.511972 -3.469096 -3.442016
-3.506474 -3.421190
4s -1.219612 -1.233236 -1.252898 -1.253283
-1.204019
4p -0.724091 -0.736999 -0.742006 -0.723901
-0.709367 -0.715084
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