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Atomic Reference Data for Electronic Structure Calculations, Arsenic
Arsenic (Key to notation)
33 As [Ar] 3d10 4s2 4p3
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2232.534978 | -2232.587154 | -2255.727328 | -2255.607224 |
| Ekin = | 2230.434545 | 2230.498886 | 2301.515332 | 2293.982566 |
| Ecoul = | 960.716547 | 961.107904 | 967.480227 | 966.934286 |
| Eenuc = | -5344.042750 | -5344.483402 | -5446.352337 | -5438.224764 |
| Exc = | -79.643321 | -79.710543 | -78.370550 | -78.299312 |
| 1s | -423.336658 | -423.325636 -423.320985 | -428.380950 | -428.520694 |
| 2s | -53.093086 | -53.081392 -53.078839 | -54.393306 | -54.416838 |
| 2p | -47.527869 | -47.516835 -47.512845 | -48.691835 -47.357671 | -47.814343 |
| 3s | -6.730755 | -6.721389 -6.715386 | -6.944655 | -6.947157 |
| 3p | -4.851725 | -4.842850 -4.835858 | -5.020028 -4.835819 | -4.897332 |
| 3d | -1.542767 | -1.535750 -1.524956 | -1.520434 -1.493623 | -1.504886 |
| 4s | -0.523670 | -0.547213 -0.472809 | -0.539069 | -0.539201 |
| 4p | -0.197497 | -0.220331 -0.150320 | -0.203336 -0.192988 | -0.196356 |
33 As+ [Ar] 3d10 4s2 4p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2232.191477 | -2232.220332 | -2255.384680 | -2255.264694 |
| Ekin = | 2230.113594 | 2230.149154 | 2301.196844 | 2293.663617 |
| Ecoul = | 949.156013 | 949.311225 | 955.896639 | 955.350526 |
| Eenuc = | -5332.082748 | -5332.267119 | -5434.372405 | -5426.244312 |
| Exc = | -79.378336 | -79.413591 | -78.105758 | -78.034525 |
| 1s | -423.700484 | -423.696818 -423.693060 | -428.745408 | -428.885147 |
| 2s | -53.453825 | -53.449498 -53.447425 | -54.754681 | -54.778213 |
| 2p | -47.889055 | -47.885279 -47.882046 | -49.053697 -47.719476 | -48.176163 |
| 3s | -7.090462 | -7.087911 -7.083040 | -7.305043 | -7.307551 |
| 3p | -5.211371 | -5.209220 -5.203543 | -5.380372 -5.196132 | -5.257662 |
| 3d | -1.901607 | -1.900935 -1.892207 | -1.879930 -1.853082 | -1.864368 |
| 4s | -0.848903 | -0.872030 -0.812507 | -0.866163 | -0.866326 |
| 4p | -0.498152 | -0.520825 -0.462501 | -0.506070 -0.493406 | -0.497571 |
Created October 15, 2015, Updated September 4, 2024