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Atomic Reference Data
for Electronic Structure Calculations

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Niobium

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41   Nb   [Kr] 4d4 5s1
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -3751.196175 -3751.295618 -3811.664288 -3811.171973
Ekin = 3748.496570 3748.618193 3935.847422 3914.455159
Ecoul = 1551.501122 1552.282731 1568.219778 1566.800053
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
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -3750.954755 -3751.036938 -3811.411080 -3810.918785
Ekin = 3748.269504 3748.367646 3935.583647 3914.203598
Ecoul = 1542.005845 1542.552647 1558.609849 1557.189555
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
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