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Atomic Reference Data for Electronic Structure Calculations, Cesium

Cesium

Key to notation
55 Cs [Xe] 6s1
EnergyLDALSDRLDAScRLDA
Etot =-7550.557710-7550.561866-7772.666770-7769.373337
Ekin =7546.7344887546.7405688252.8781178162.159299
Ecoul =2988.2421342988.3483323046.1184983040.791832
Eenuc =-17904.906060-17905.016432-18896.908146-18797.990281
Exc =-180.628271-180.634333-174.755239-174.334186
1s-1256.738791-1256.736881
-1256.736717
-1306.692814-1307.794166
2s-191.981873-191.979944
-191.979840
-205.181744-205.423539
2p-180.995344-180.993410
-180.993314
-193.280344
-180.463172
-184.579273
3s-39.851584-39.849682
-39.849537
-42.664209-42.713602
3p-35.166423-35.164518
-35.164377
-37.648059
-35.190893
-35.977860
3d-26.418398-26.416487
-26.416357
-26.303331
-25.778945
-26.023693
4s-7.455966-7.454159
-7.453861
-8.041899-8.051051
4p-5.769326-5.767535
-5.767209
-6.235768
-5.729797
-5.889463
4d-2.848386-2.846645
-2.846231
-2.778603
-2.694396
-2.731851
5s-0.915819-0.914597
-0.913345
-0.984885-0.986167
5p-0.504903-0.504222
-0.501909
-0.542233
-0.481197
-0.500089
6s-0.078699-0.084555
-0.068328
-0.081614-0.081620
55 Cs+ [Kr] 4d10 5s2 5p6
EnergyLDALSDRLDAScRLDA
Etot =-7550.416737-7550.416737-7772.520145-7769.226699
Ekin =7546.6036287546.6036288252.7290738162.016491
Ecoul =2977.9500982977.9500983035.5065843030.174906
Eenuc =-17894.442887-17894.442887-18886.105496-18787.188866
Exc =-180.527576-180.527576-174.650307-174.229230
1s-1256.928252-1256.928252
-1256.928252
-1306.888262-1307.989649
2s-192.171307-192.171307
-192.171307
-205.377059-205.618939
2p-181.184757-181.184757
-181.184757
-193.475623
-180.658453
-184.774638
3s-40.041005-40.041005
-40.041005
-42.859509-42.908994
3p-35.355842-35.355842
-35.355842
-37.843354
-35.386184
-36.173245
3d-26.607827-26.607827
-26.607827
-26.498631
-25.974244
-26.219085
4s-7.645151-7.645151
-7.645151
-8.236970-8.246218
4p-5.958484-5.958484
-5.958484
-6.430813
-5.924819
-6.084588
4d-3.037466-3.037466
-3.037466
-2.973541
-2.889325
-2.926880
5s-1.103627-1.103627
-1.103627
-1.178699-1.180083
5p-0.690892-0.690892
-0.690892
-0.734379
-0.672548
-0.691810

 

Created October 15, 2015, Updated April 21, 2017