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Atomic Reference Data for Electronic Structure Calculations, Neodymium

Neodymium

Key to notation
60 Nd [Xe] 4f4 6s2
EnergyLDALSDRLDAScRLDA
Etot =-9280.311037-9280.405670-9607.639211-9601.845760
Ekin =9276.0544409276.15733710329.05611710188.284911
Ecoul =3654.9480153655.8069613732.8340703724.998433
Eenuc =-22003.064698-22004.000610-23469.015449-23315.170387
Exc =-208.248794-208.369358-200.513948-199.958718
1s-1509.698955-1509.683004
-1509.683005
-1583.602273-1585.186957
2s-236.613572-236.597102
-236.595162
-256.377644-256.736096
2p-224.351816-224.335240
-224.334112
-242.835345
-223.926274
-229.878391
3s-51.161263-51.167372
-51.115875
-55.633381-55.710692
3p-45.791219-45.795419
-45.747957
-49.797677
-46.021219
-47.208988
3d-35.754515-35.752987
-35.717548
-35.777290
-34.956592
-35.340153
4s-10.000891-10.038839
-9.927914
-11.044804-11.059937
4p-7.967820-8.005896
-7.895278
-8.836193
-8.011320
-8.266765
4d-4.377027-4.415275
-4.305742
-4.363215
-4.216897
-4.282109
4f-0.179508-0.214200
-0.119897
-0.083823
-0.068884
-0.075386
5s-1.334934-1.357801
-1.300622
-1.483462-1.485609
5p-0.798503-0.817020
-0.771339
-0.891154
-0.779257
-0.813100
6s-0.125796-0.127977
-0.123028
-0.133169-0.133188
60 Nd+ [Xe] 4f4 6s1
EnergyLDALSDRLDAScRLDA
Etot =-9280.102736-9280.207189-9607.419538-9601.626113
Ekin =9275.8601119275.97578010328.82214510188.064688
Ecoul =3642.1567243643.0781903719.8030233711.957564
Eenuc =-21990.011439-21991.022831-23455.671103-23301.830073
Exc =-208.108131-208.238327-200.373603-199.818292
1s-1509.915583-1509.898634
-1509.898293
-1583.823357-1585.408073
2s-236.829552-236.812268
-236.810106
-256.597403-256.955995
2p-224.567889-224.550448
-224.549110
-243.055296
-224.146137
-230.098416
3s-51.376525-51.382190
-51.330320
-55.851688-55.929177
3p-46.006513-46.010250
-45.962428
-50.016053
-46.239538
-47.427501
3d-35.969893-35.967850
-35.932093
-35.995772
-35.175051
-35.558798
4s-10.216401-10.253779
-10.142113
-11.263625-11.278946
4p-8.183367-8.220858
-8.109460
-9.055110
-8.230378
-8.485965
4d-4.592655-4.630289
-4.519860
-4.582529
-4.436261
-4.501637
4f-0.394808-0.429008
-0.332514
-0.303368
-0.288334
-0.295057
5s-1.550614-1.572553
-1.512947
-1.705432-1.707745
5p-1.013054-1.031202
-0.981611
-1.112570
-1.000240
-1.034395
6s-0.294176-0.305497
-0.274539
-0.309758-0.309862

 

Created October 15, 2015, Updated April 24, 2017