| Atomic Reference Data for Electronic Structure Calculations |
|
| Rhenium; Re [Xe] 4f14 5d5 6s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-15780.236024 |
-15780.360135 |
-16675.634410 |
-16650.577607 |
| Ekin |
15774.543959 |
15774.689191 |
18790.421644 |
18337.336418 |
| Ecoul |
6337.535878 |
6338.503935 |
6524.706419 |
6503.419447 |
| Eenuc |
-37586.722924 |
-37587.811500 |
-41700.558486 |
-41202.161483 |
| Exc |
-305.592936 |
-305.741761 |
-290.203987 |
-289.171990 |
|
| 1s |
-2407.665572 |
-2407.651047 |
-2611.526957 |
-2615.689247 |
|
|
|
-2407.650789 |
|
|
|
| 2s |
-397.087707 |
-397.077881 |
-453.033221 |
-454.034449 |
|
|
|
-397.068254 |
|
|
|
| 2p |
-380.982869 |
-380.972058 |
-433.826740 |
-396.870146 |
|
|
|
-380.964349 |
-381.594940 |
|
|
| 3s |
-91.149193 |
-91.137179 |
-104.920058 |
-105.159090 |
|
|
|
-91.132614 |
|
|
|
| 3p |
-83.634578 |
-83.622550 |
-96.287771 |
-88.264454 |
|
|
|
-83.617973 |
-84.933989 |
|
|
| 3d |
-69.576760 |
-69.565707 |
-70.360195 |
-69.032405 |
|
|
|
-69.559044 |
-67.881601 |
|
|
| 4s |
-18.454325 |
-18.445046 |
-21.863441 |
-21.914597 |
|
|
|
-18.436079 |
|
|
|
| 4p |
-15.295495 |
-15.286513 |
-18.252810 |
-16.359352 |
|
|
|
-15.276965 |
-15.594105 |
|
|
| 4d |
-9.516816 |
-9.508827 |
-9.642318 |
-9.367961 |
|
|
|
-9.497294 |
-9.148599 |
|
|
| 4f |
-1.925080 |
-1.920556 |
-1.623025 |
-1.575737 |
|
|
|
-1.902036 |
-1.530594 |
|
|
| 5s |
-2.567348 |
-2.596129 |
-3.119929 |
-3.127489 |
|
|
|
-2.509082 |
|
|
|
| 5p |
-1.631227 |
-1.664362 |
-2.022011 |
-1.730506 |
|
|
|
-1.568199 |
-1.618117 |
|
|
| 5d |
-0.258639 |
-0.295729 |
-0.226049 |
-0.205868 |
|
|
|
-0.195596 |
-0.193387 |
|
|
| 6s |
-0.186859 |
-0.204682 |
-0.225224 |
-0.225105 |
|
|
|
-0.160962 |
|
|
|
| Rhenium; Re+ [Xe] 4f14 5d5 6s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-15779.936901 |
-15780.100114 |
-16675.286178 |
-16650.229516 |
| Ekin |
15774.262988 |
15774.457778 |
18789.963774 |
18336.941160 |
| Ecoul |
6317.367436 |
6318.561854 |
6503.309310 |
6482.001108 |
| Eenuc |
-37566.163035 |
-37567.525875 |
-41678.561554 |
-41180.206025 |
| Exc |
-305.404290 |
-305.593870 |
-289.997708 |
-288.965758 |
|
| 1s |
-2407.937841 |
-2407.920306 |
-2611.817040 |
-2615.979155 |
|
|
|
-2407.919597 |
|
|
|
| 2s |
-397.358629 |
-397.346210 |
-453.320622 |
-454.322049 |
|
|
|
-397.336087 |
|
|
|
| 2p |
-381.253867 |
-381.240416 |
-434.114336 |
-397.157800 |
|
|
|
-381.232259 |
-381.882354 |
|
|
| 3s |
-91.420361 |
-91.405580 |
-105.207650 |
-105.446970 |
|
|
|
-91.400620 |
|
|
|
| 3p |
-83.905745 |
-83.890952 |
-96.575354 |
-88.552329 |
|
|
|
-83.885980 |
-85.221576 |
|
|
| 3d |
-69.847814 |
-69.834056 |
-70.647596 |
-69.320107 |
|
|
|
-69.826964 |
-68.169015 |
|
|
| 4s |
-18.725559 |
-18.713680 |
-22.151128 |
-22.202594 |
|
|
|
-18.703972 |
|
|
|
| 4p |
-15.566716 |
-15.555157 |
-18.540483 |
-16.647328 |
|
|
|
-15.544827 |
-15.881763 |
|
|
| 4d |
-9.787986 |
-9.777486 |
-9.929898 |
-9.655848 |
|
|
|
-9.765065 |
-9.436170 |
|
|
| 4f |
-2.196219 |
-2.189321 |
-1.910567 |
-1.863596 |
|
|
|
-2.169590 |
-1.818136 |
|
|
| 5s |
-2.838745 |
-2.866007 |
-3.407616 |
-3.415501 |
|
|
|
-2.774893 |
|
|
|
| 5p |
-1.902751 |
-1.934495 |
-2.310034 |
-2.019037 |
|
|
|
-1.833043 |
-1.906368 |
|
|
| 5d |
-0.524397 |
-0.562461 |
-0.507034 |
-0.486217 |
|
|
|
-0.445628 |
-0.472731 |
|
|
| 6s |
-0.415789 |
-0.441235 |
-0.475854 |
-0.475956 |
|
|
|
-0.357791 |
|
|
|
