| Atomic Reference Data for Electronic Structure Calculations |
|
| Krypton; Kr [Ar] 3d10 4s2 4p6 |
|
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 |
-517.456410 |
-517.653657 |
|
|
|
-509.982989 |
|
|
|
| 2s |
-66.285953 |
-66.285953 |
-68.209637 |
-68.244623 |
|
|
|
-66.285953 |
|
|
|
| 2p |
-60.017328 |
-60.017328 |
-61.753188 |
-60.457306 |
|
|
|
-60.017328 |
-59.789712 |
|
|
| 3s |
-9.315192 |
-9.315192 |
-9.639319 |
-9.643676 |
|
|
|
-9.315192 |
|
|
|
| 3p |
-7.086634 |
-7.086634 |
-7.347319 |
-7.154156 |
|
|
|
-7.086634 |
-7.057577 |
|
|
| 3d |
-3.074109 |
-3.074109 |
-3.032140 |
-3.005055 |
|
|
|
-3.074109 |
-2.984281 |
|
|
| 4s |
-0.820574 |
-0.820574 |
-0.851373 |
-0.851681 |
|
|
|
-0.820574 |
|
|
|
| 4p |
-0.346340 |
-0.346340 |
-0.361325 |
-0.345161 |
|
|
|
-0.346340 |
-0.337423 |
|
|
| Krypton; Kr+ [Ar] 3d10 4s2 4p5 |
|
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 |
-517.900649 |
-518.097890 |
|
|
|
-510.423681 |
|
|
|
| 2s |
-66.725330 |
-66.725525 |
-68.650112 |
-68.685113 |
|
|
|
-66.723445 |
|
|
|
| 2p |
-60.457276 |
-60.457885 |
-62.194282 |
-60.898353 |
|
|
|
-60.454961 |
-60.230720 |
|
|
| 3s |
-9.751626 |
-9.752932 |
-10.076921 |
-10.081309 |
|
|
|
-9.748792 |
|
|
|
| 3p |
-7.523009 |
-7.524553 |
-7.784881 |
-7.591680 |
|
|
|
-7.519930 |
-7.495036 |
|
|
| 3d |
-3.510002 |
-3.511972 |
-3.469096 |
-3.442016 |
|
|
|
-3.506474 |
-3.421190 |
|
|
| 4s |
-1.219612 |
-1.233236 |
-1.252898 |
-1.253283 |
|
|
|
-1.204019 |
|
|
|
| 4p |
-0.724091 |
-0.736999 |
-0.742006 |
-0.723901 |
|
|
|
-0.709367 |
-0.715084 |
|
|
