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Atomic Reference Data for Electronic Structure Calculations, Phosphorus

Phosphorus

Key to notation
15 P [Ne] 3s2 3p3
EnergyLDALSDRLDAScRLDA
Etot =-339.946219-340.005794-340.631017-340.630409
Ekin =339.173459339.246155341.238665341.060680
Ecoul =153.065007153.286547153.353051153.332668
Eenuc =-810.400100-810.676999-813.547950-813.352953
Exc =-21.784585-21.861498-21.674782-21.670803
1s-76.061897-76.049445
-76.036841
-76.168836-76.175367
2s-6.329346-6.319803
-6.305228
-6.355619-6.356265
2p-4.576617-4.568637
-4.550456
-4.596234
-4.562655
-4.574534
3s-0.512364-0.540297
-0.450172
-0.514673-0.514697
3p-0.206080-0.231378
-0.151493
-0.207076
-0.205049
-0.205734
15 P+ [Ne] 3s2 3p2
EnergyLDALSDRLDAScRLDA
Etot =-339.585047-339.618451-340.270245-340.269641
Ekin =338.835505338.876225340.901903340.723532
Ecoul =147.574740147.665462147.863272147.842694
Eenuc =-804.489493-804.613529-807.639291-807.443732
Exc =-21.505799-21.546608-21.396130-21.392135
1s-76.460671-76.457443
-76.447265
-76.567487-76.574038
2s-6.719843-6.718504
-6.706710
-6.746077-6.746736
2p-4.967971-4.967950
-4.953243
-4.987561
-4.953937
-4.965844
3s-0.854072-0.881805
-0.808897
-0.856573-0.856612
3p-0.526030-0.551789
-0.484216
-0.527262
-0.524774
-0.525629

 

Created October 15, 2015, Updated April 14, 2017