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Atomic Reference Data for Electronic Structure Calculations, Rubidium
Rubidium (Key to notation)
37 Rb [Kr] 5s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2936.337293 | -2936.342160 | -2974.774466 | -2974.521260 |
| Ekin = | 2933.940454 | 2933.947490 | 3052.347490 | 3039.307683 |
| Ecoul = | 1239.168864 | 1239.258490 | 1250.536581 | 1249.631696 |
| Eenuc = | -7013.689550 | -7013.783989 | -7183.686413 | -7169.595831 |
| Exc = | -95.757061 | -95.764150 | -93.972124 | -93.864809 |
| 1s | -540.957115 | -540.954729 -540.954452 | -549.409305 | -549.629435 |
| 2s | -71.291202 | -71.288799 -71.288600 | -73.465683 | -73.505381 |
| 2p | -64.784678 | -64.782264 -64.782081 | -66.751268 -64.534414 | -65.286447 |
| 3s | -10.513861 | -10.511550 -10.511207 | -10.882833 | -10.888030 |
| 3p | -8.165416 | -8.163113 -8.162755 | -8.463932 -8.129911 | -8.241177 |
| 3d | -3.915508 | -3.913223 -3.912834 | -3.864288 -3.807347 | -3.832301 |
| 4s | -1.135051 | -1.133408 -1.132002 | -1.172328 | -1.172783 |
| 4p | -0.592170 | -0.591140 -0.588538 | -0.611506 -0.578647 | -0.589351 |
| 5s | -0.085375 | -0.092124 -0.072900 | -0.086702 | -0.086705 |
37 Rb+ [Ar] 3d10 4s2 4p6
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2936.183045 | -2936.183045 | -2974.617593 | -2974.364385 |
| Ekin = | 2933.797002 | 2933.797002 | 3052.196018 | 3039.158922 |
| Ecoul = | 1231.458189 | 1231.458189 | 1242.720759 | 1241.814968 |
| Eenuc = | -7005.789105 | -7005.789105 | -7175.672031 | -7161.583239 |
| Exc = | -95.649131 | -95.649131 | -93.862339 | -93.755036 |
| 1s | -541.169308 | -541.169308 -541.169308 | -549.624471 | -549.844591 |
| 2s | -71.503311 | -71.503311 -71.503311 | -73.680680 | -73.720399 |
| 2p | -64.996761 | -64.996761 -64.996761 | -66.966227 -64.749374 | -65.501427 |
| 3s | -10.725842 | -10.725842 -10.725842 | -11.097702 | -11.102926 |
| 3p | -8.377382 | -8.377382 -8.377382 | -8.678784 -8.344754 | -8.456051 |
| 3d | -4.127456 | -4.127456 -4.127456 | -4.079110 -4.022166 | -4.047150 |
| 4s | -1.345625 | -1.345625 -1.345625 | -1.385852 | -1.386337 |
| 4p | -0.800826 | -0.800826 -0.800826 | -0.823190 -0.789967 | -0.800825 |
Created October 15, 2015, Updated September 4, 2024