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Atomic Reference Data for Electronic Structure Calculations, Niobium
Niobium (Key to notation)
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 |
Created October 15, 2015, Updated September 4, 2024