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Atomic Reference Data for Electronic Structure Calculations, Thulium

Thulium

Key to notation
69 Tm [Xe] 4f13 6s2
EnergyLDALSDRLDAScRLDA
Etot =-12936.786494-12936.793549-13549.258539-13534.832864
Ekin =12931.64973512931.65727414952.78251414663.344745
Ecoul =5196.6111245196.6390865325.9956685311.599603
Eenuc =-30799.515253-30799.549658-33574.513283-33257.081306
Exc =-265.532099-265.540251-253.523438-252.695905
1s-2022.471608-2022.471100
-2022.471098
-2161.695703-2164.566898
2s-327.057120-327.057174
-327.055961
-364.972056-365.644921
2p-312.510608-312.510436
-312.509693
-348.208317
-312.615471
-323.356963
3s-72.873753-72.883376
-72.862853
-82.043390-82.196460
3p-66.239338-66.248091
-66.229322
-74.605801
-67.084276
-69.355355
3d-53.835494-53.841782
-53.827974
-54.309585
-52.656666
-53.423051
4s-13.865665-13.881551
-13.848680
-16.131024-16.161007
4p-11.187151-11.202899
-11.170322
-13.131685
-11.425675
-11.929997
4d-6.350307-6.365772
-6.333799
-6.467966
-6.156136
-6.292904
4f-0.283120-0.296820
-0.268602
-1.954274-0.126951
5s-1.649990-1.655951
-1.643809
-1.141668
-0.931971
-1.958059
5p-0.950748-0.955349
-0.946002
-0.151744
-0.107642
-0.991646
6s-0.135953-0.136311
-0.135592
-0.147784-0.147723
69 Tm+ [Xe] 4f13 6s1
EnergyLDALSDRLDAScRLDA
Etot =-12936.560508-12936.575112-13549.013746-13534.588204
Ekin =12931.43859412931.45646614952.50348414663.090044
Ecoul =5180.4508245180.5950055309.1179985294.696188
Eenuc =-30783.068255-30783.227386-33557.265752-33239.832796
Exc =-265.381672-265.399197-253.369476-252.541641
1s-2022.709046-2022.706921
-2022.706573
-2161.944181-2164.815544
2s-327.293851-327.292248
-327.290830
-365.219042-365.892244
2p-312.747446-312.745609
-312.744667
-348.455520
-312.862542
-323.604403
3s-73.109762-73.117675
-73.097108
-82.288887-82.442362
3p-66.475381-66.482429
-66.463602
-74.851376
-67.329775
-69.601281
3d-54.071622-54.076219
-54.062319
-54.555254
-52.902303
-53.669105
4s-14.102106-14.116333
-14.083300
-16.377080-16.407485
4p-11.423630-11.437734
-11.404963
-13.377814
-11.672011
-12.176688
4d-6.586861-6.600726
-6.568472
-6.714496
-6.402740
-6.539893
4f-0.519677-0.532111
-0.502949
-0.398882
-0.354729
-0.374457
5s-1.887056-1.892492
-1.878079
-2.204175-2.208298
5p-1.186671-1.191540
-1.178293
-1.391161
-1.180877
-1.241081
6s-0.319884-0.331064
-0.301963
-0.346056-0.346089

 

Created October 15, 2015, Updated April 24, 2017