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Atomic Reference Data
for Electronic Structure Calculations


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Indium

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49      In      [Kr] 4d10 5s2 5p1 

LDA LSD RLDA ScRLDA Etot = -5737.309064 -5737.313809 -5870.165899 -5868.610083 Ekin = 5733.944120 5733.950328 6151.216822 6100.276039 Ecoul = 2334.432447 2334.515886 2369.191647 2366.090371 Eenuc = -13654.870647 -13654.958268 -14243.954925 -14188.640485 Exc = -150.814984 -150.821755 -146.619443 -146.336008 1s -983.647445 -983.645885 -1013.478020 -1014.158195 -983.645444 2s -144.078357 -144.076648 -151.913035 -152.053919 -144.076536 2p -134.628845 -134.627214 -141.873435 -136.710712 -134.626943 -134.194416 3s -27.220600 -27.219024 -28.820727 -28.845851 -27.218673 3p -23.345778 -23.344217 -24.735818 -23.798803 -23.343834 -23.347867 3d -16.139823 -16.138233 -16.062048 -15.906974 -16.137907 -15.776264 4s -4.062639 -4.061280 -4.373328 -4.376509 -4.060576 4p -2.795832 -2.794566 -3.032017 -2.863935 -2.793684 -2.786227 4d -0.730481 -0.730118 -0.708225 -0.689460 -0.727450 -0.676442 5s -0.290497 -0.297732 -0.310718 -0.310881 -0.279535 5p -0.101782 -0.109434 -0.107222 -0.099178 -0.090401 -0.095610 49 In+ [Kr] 4d10 5s2
LDA LSD RLDA ScRLDA Etot = -5737.101461 -5737.101461 -5869.960112 -5868.404706 Ekin = 5733.753634 5733.753634 6151.031572 6100.090338 Ecoul = 2321.096294 2321.096294 2355.751087 2352.656905 Eenuc = -13641.317213 -13641.317213 -14230.304070 -14174.996462 Exc = -150.634176 -150.634176 -146.438701 -146.155487 1s -983.924901 -983.924901 -1013.757535 -1014.437547 -983.924901 2s -144.354301 -144.354301 -152.190962 -152.331694 -144.354301 2p -134.904998 -134.904998 -142.151631 -136.988709 -134.904998 -134.472549 3s -27.496401 -27.496401 -29.098531 -29.123508 -27.496401 3p -23.621599 -23.621599 -25.013645 -24.076479 -23.621599 -23.625688 3d -16.415572 -16.415572 -16.339779 -16.184559 -16.415572 -16.053995 4s -4.338471 -4.338471 -4.651254 -4.654287 -4.338471 4p -3.071699 -3.071699 -3.310020 -3.141815 -3.071699 -3.064266 4d -1.005437 -1.005437 -0.985393 -0.966425 -1.005437 -0.953503 5s -0.536302 -0.536302 -0.561227 -0.561320 -0.536302

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