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Atomic Reference Data for Electronic Structure Calculations, Niobium

Niobium

Key to notation
41 Nb [Kr] 4d4 5s1
EnergyLDALSDRLDAScRLDA
Etot =-3751.196175-3751.295618-3811.664288-3811.171973
Ekin =3748.4965703748.6181933935.8474223914.455159
Ecoul =1551.5011221552.2827311568.2197781566.800053
Eenuc =-8938.494135-8939.372358-9205.483401-9182.333202
Exc =-112.699732-112.824183-110.248086-110.093984
1s-673.762530-673.741646
-673.741181
-687.191097-687.522675
2s-92.740860-92.726356
-92.713949
-96.226588-96.289740
2p-85.272175-85.256149
-85.246685
-88.453826
-84.962401
-86.134636
3s-15.393727-15.378027
-15.368982
-16.039232-16.048696
3p-12.552855-12.537552
-12.527684
-13.093643
-12.527057
-12.714637
3d-7.339839-7.326132
-7.312987
-7.283619
-7.177660
-7.225107
4s-2.036693-2.051164
-1.980783
-2.141743-2.142766
4p-1.250049-1.267414
-1.190799
-1.323242
-1.245148
-1.270420
4d-0.125252-0.147771
-0.062430
-0.121738
-0.116008
-0.118240
5s-0.144272-0.160853
-0.097818
-0.153573-0.153585
41 Nb+ [Kr] 4d4
EnergyLDALSDRLDAScRLDA
Etot =-3750.954755-3751.036938-3811.411080-3810.918785
Ekin =3748.2695043748.3676463935.5836473914.203598
Ecoul =1542.0058451542.5526471558.6098491557.189555
Eenuc =-8928.663931-8929.288689-9195.493465-9172.354833
Exc =-112.566173-112.668541-110.111111-109.957105
1s-673.998766-673.983456
-673.983647
-687.430842-687.762273
2s-92.973734-92.965082
-92.952210
-96.462317-96.525464
2p-85.505310-85.495051
-85.485336
-88.689873
-85.198370
-86.370618
3s-15.627561-15.617537
-15.608590
-16.275865-16.285357
3p-12.786667-12.777058
-12.767245
-13.330246
-12.763675
-12.951278
3d-7.573371-7.565454
-7.552119
-7.519927
-7.413977
-7.461450
4s-2.272741-2.294127
-2.221396
-2.380431-2.381491
4p-1.486913-1.511094
-1.432504
-1.562794
-1.484905
-1.510150
4d-0.355807-0.382983
-0.300046
-0.354849
-0.348672
-0.351125

 

Created October 15, 2015, Updated April 19, 2017