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Atomic Reference Data for Electronic Structure Calculations, Hafnium

Hafnium

Key to notation
72 Hf [Xe] 4f14 5d2 6s2
EnergyLDALSDRLDAScRLDA
Etot =-14317.493720-14317.512212-15060.404634-15041.302710
Ekin =14312.07690214312.09920816787.90739816424.877590
Ecoul =5760.5874195760.8635005916.4720975898.918562
Eenuc =-34104.629307-34104.921719-37492.884612-37094.128029
Exc =-285.528734-285.553202-271.899517-270.970833
1s-2210.651990-2210.647881
-2210.647883
-2379.706078-2383.169874
2s-361.006527-361.003566
-361.001246
-407.231108-408.053490
2p-345.687023-345.683814
-345.681981
-389.282804
-346.023424
-358.879893
3s-81.522812-81.519107
-81.518395
-92.811947-93.003809
3p-74.452656-74.448967
-74.448217
-84.792167
-75.513513
-78.275918
3d-61.231443-61.228050
-61.226686
-61.853398
-59.818340
-60.762383
4s-15.883625-15.880492
-15.878749
-18.665176-18.704710
4p-12.971211-12.968150
-12.966265
-15.370257
-13.237819
-13.860168
4d-7.676638-7.673853
-7.671417
-7.797870
-7.405424
-7.578974
4f-0.871574-0.870538
-0.864620
-0.667584
-0.603343
-0.633577
5s-2.049828-2.059444
-2.032107
-2.451237-2.456978
5p-1.246441-1.258475
-1.226257
-1.513938
-1.228520
-1.309249
5d-0.143805-0.158945
-0.121844
-0.116709
-0.099969
-0.106303
6s-0.166465-0.175914
-0.153585
-0.192568-0.192551
72 Hf+ [Xe] 4f14 5d1 6s2
EnergyLDALSDRLDAScRLDA
Etot =-14317.200929-14317.206356-15060.156251-15041.054437
Ekin =14311.80843714311.81494416787.77119316424.699155
Ecoul =5735.0057425735.0576085892.0102845874.422434
Eenuc =-34078.795080-34078.852213-37468.322318-37069.490020
Exc =-285.220027-285.226695-271.615410-270.686007
1s-2211.013121-2211.012322
-2211.012318
-2380.049629-2383.514209
2s-361.370059-361.369969
-361.368556
-407.577372-408.400278
2p-346.050516-346.050277
-346.049158
-389.628918
-346.369669
-359.226633
3s-81.884311-81.883755
-81.883299
-93.156395-93.348743
3p-74.814215-74.813670
-74.813192
-85.136695
-75.857957
-78.620871
3d-61.593482-61.593118
-61.592272
-62.198314
-60.163204
-61.107747
4s-16.245592-16.245376
-16.244286
-19.010100-19.050106
4p-13.333255-13.333084
-13.331906
-15.715255
-13.583042
-14.205790
4d-8.038888-8.038886
-8.037371
-8.143351
-7.750986
-7.924968
4f-1.233328-1.234359
-1.230779
-1.012883
-0.948578
-0.979306
5s-2.406409-2.413750
-2.397462
-2.796176-2.802380
5p-1.597025-1.605655
-1.586730
-1.855308
-1.566440
-1.648744
5d-0.454077-0.464142
-0.442396
-0.415999
-0.395004
-0.403477
6s-0.408796-0.414717
-0.402005
-0.442866-0.443107

 

Created October 15, 2015, Updated April 21, 2017