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Atomic Reference Data for Electronic Structure Calculations, Krypton
Krypton (Key to notation)
36 Kr [Ar] 3d10 4s2 4p6
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2750.147940 | -2750.147940 | -2784.199238 | -2783.987300 |
| Ekin = | 2747.813142 | 2747.813142 | 2852.569866 | 2841.145380 |
| Ecoul = | 1171.723688 | 1171.723688 | 1181.732417 | 1180.932299 |
| Eenuc = | -6577.865761 | -6577.865761 | -6728.329838 | -6715.990502 |
| Exc = | -91.819009 | -91.819009 | -90.171683 | -90.074477 |
| 1s | -509.982989 | -509.982989 -509.982989 | -517.456410 | -517.653657 |
| 2s | -66.285953 | -66.285953 -66.285953 | -68.209637 | -68.244623 |
| 2p | -60.017328 | -60.017328 -60.017328 | -61.753188 -59.789712 | -60.457306 |
| 3s | -9.315192 | -9.315192 -9.315192 | -9.639319 | -9.643676 |
| 3p | -7.086634 | -7.086634 -7.086634 | -7.347319 -7.057577 | -7.154156 |
| 3d | -3.074109 | -3.074109 -3.074109 | -3.032140 -2.984281 | -3.005055 |
| 4s | -0.820574 | -0.820574 -0.820574 | -0.851373 | -0.851681 |
| 4p | -0.346340 | -0.346340 -0.346340 | -0.361325 -0.33742 | -0.345161 3 |
36 Kr+ [Ar] 3d10 4s2 4p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -2749.616630 | -2749.623528 | -2783.668475 | -2783.456830 |
| Ekin = | 2747.309879 | 2747.318006 | 2852.067868 | 2840.643892 |
| Ecoul = | 1156.483772 | 1156.508957 | 1166.452284 | 1165.651043 |
| Eenuc = | -6561.959351 | -6561.991528 | -6712.385027 | -6700.045411 |
| Exc = | -91.450930 | -91.458964 | -89.803600 | -89.706354 |
| 1s | -510.426134 | -510.426804 -510.423681 | -517.900649 | -518.097890 |
| 2s | -66.725330 | -66.725525 -66.723445 | -68.650112 | -68.685113 |
| 2p | -60.457276 | -60.457885 -60.454961 | -62.194282 -60.230720 | -60.898353 |
| 3s | -9.751626 | -9.752932 -9.748792 | -10.076921 | -10.081309 |
| 3p | -7.523009 | -7.524553 -7.519930 | -7.784881 -7.495036 | -7.591680 |
| 3d | -3.510002 | -3.511972 -3.506474 | -3.469096 -3.421190 | -3.442016 |
| 4s | -1.219612 | -1.233236 -1.204019 | -1.252898 | -1.253283 |
| 4p | -0.724091 | -0.736999 -0.709367 | -0.742006 -0.715084 | -0.723901 |
Created October 15, 2015, Updated September 4, 2024