Key to notation
16      S       [Ne] 3s^2 3p^4

LDA LSD RLDA ScRLDA Etot = -396.716081 -396.743948 -397.636285 -397.635327 Ekin = 395.878143 395.911428 398.654968 398.411116 Ecoul = 176.687950 176.770628 177.067057 177.039936 Eenuc = -945.141155 -945.250263 -949.351433 -949.084638 Exc = -24.141019 -24.175741 -24.006876 -24.001741 1s -87.789937 -87.788427 -87.940890 -87.949376 -87.777576 2s -7.699940 -7.699900 -7.736688 -7.737587 -7.687782 2p -5.751257 -5.752569 -5.779331 -5.749477 -5.737522 -5.733126 3s -0.630912 -0.656166 -0.634466 -0.634502 -0.593057 3p -0.261676 -0.284309 -0.263352 -0.261260 -0.228285 -0.260193 16 S+ [Ne] 3s^2 3p^3
LDA LSD RLDA ScRLDA Etot = -396.279736 -396.356540 -397.200402 -397.199452 Ekin = 395.467438 395.559430 398.245638 398.001356 Ecoul = 170.244047 170.428392 170.623164 170.595780 Eenuc = -938.172650 -938.433844 -942.384629 -942.117167 Exc = -23.818570 -23.910518 -23.684575 -23.679421 1s -88.230067 -88.222900 -88.380919 -88.389429 -88.204279 2s -8.130689 -8.126973 -8.167433 -8.168349 -8.106053 2p -6.183084 -6.181568 -6.211169 -6.181293 -6.155621 -6.164907 3s -1.010929 -1.050474 -1.014756 -1.014812 -0.937732 3p -0.620857 -0.657546 -0.622873 -0.620420 -0.553615 -0.619140
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