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Atomic Reference Data
for Electronic Structure Calculations

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Krypton

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36   Kr   [Ar] 3d10 4s2 4p6
Energy   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
-509.982989		 -517.456410 -517.653657
2s -66.285953 -66.285953
-66.285953		 -68.209637 -68.244623
2p -60.017328 -60.017328
-60.017328		 -61.753188
-59.789712		 -60.457306
3s -9.315192 -9.315192
-9.315192		 -9.639319 -9.643676
3p -7.086634 -7.086634
-7.086634		 -7.347319
-7.057577		 -7.154156
3d -3.074109 -3.074109
-3.074109		 -3.032140
-2.984281		 -3.005055
4s -0.820574 -0.820574
-0.820574		 -0.851373 -0.851681
4p -0.346340 -0.346340
-0.346340		 -0.361325
-0.33742		 -0.345161 3


36   Kr+   [Ar] 3d10 4s2 4p5
Energy   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
-510.423681		 -517.900649 -518.097890
2s -66.725330 -66.725525
-66.723445		 -68.650112 -68.685113
2p -60.457276 -60.457885
-60.454961		 -62.194282
-60.230720		 -60.898353
3s -9.751626 -9.752932
-9.748792		 -10.076921 -10.081309
3p -7.523009 -7.524553
-7.519930		 -7.784881
-7.495036		 -7.591680
3d -3.510002 -3.511972
-3.506474		 -3.469096
-3.421190		 -3.442016
4s -1.219612 -1.233236
-1.204019		 -1.252898 -1.253283
4p -0.724091 -0.736999
-0.709367		 -0.742006
-0.715084		 -0.723901
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