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Atomic Reference Data for Electronic Structure Calculations, Krypton

Krypton

Key to notation
36 Kr [Ar] 3d10 4s2 4p6
EnergyLDALSDRLDAScRLDA
Etot =-2750.147940-2750.147940-2784.199238-2783.987300
Ekin =2747.8131422747.8131422852.5698662841.145380
Ecoul =1171.7236881171.7236881181.7324171180.932299
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
EnergyLDALSDRLDAScRLDA
Etot =-2749.616630-2749.623528-2783.668475-2783.456830
Ekin =2747.3098792747.3180062852.0678682840.643892
Ecoul =1156.4837721156.5089571166.4522841165.651043
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

 

Created October 15, 2015, Updated April 19, 2017