| Atomic Reference Data for Electronic Structure Calculations |
|
| Manganese; Mn [Ar] 3d5 4s2 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-1148.449372 |
-1148.644093 |
-1155.294212 |
-1155.274475 |
| Ekin |
1146.990867 |
1147.208134 |
1167.790159 |
1165.723342 |
| Ecoul |
485.085158 |
485.852669 |
487.295552 |
487.114939 |
| Eenuc |
-2731.133992 |
-2732.070736 |
-2761.529143 |
-2759.289515 |
| Exc |
-49.391406 |
-49.634160 |
-48.850780 |
-48.823241 |
|
| 1s |
-233.696912 |
-233.658011 |
-235.084990 |
-235.134005 |
|
|
|
-233.657348 |
|
|
|
| 2s |
-26.866646 |
-26.864191 |
-27.218209 |
-27.225557 |
|
|
|
-26.780065 |
|
|
|
| 2p |
-23.066297 |
-23.054637 |
-23.368254 |
-23.120578 |
|
|
|
-22.990345 |
-22.987357 |
|
|
| 3s |
-3.076637 |
-3.130320 |
-3.132090 |
-3.132755 |
|
|
|
-2.948447 |
|
|
|
| 3p |
-1.991450 |
-2.044419 |
-2.031944 |
-2.000964 |
|
|
|
-1.866588 |
-1.985020 |
|
|
| 3d |
-0.266540 |
-0.315317 |
-0.261069 |
-0.258430 |
|
|
|
-0.160655 |
-0.256699 |
|
|
| 4s |
-0.191136 |
-0.205962 |
-0.193818 |
-0.193836 |
|
|
|
-0.168594 |
|
|
|
| Manganese; Mn+ [Ar] 3d5 4s1 |
|
LDA |
LSD |
RLDA |
ScRLDA |
| Etot |
-1148.135800 |
-1148.368924 |
-1154.976857 |
-1154.957122 |
| Ekin |
1146.695598 |
1146.960322 |
1167.483435 |
1165.420457 |
| Ecoul |
477.713500 |
478.541839 |
479.886812 |
479.706195 |
| Eenuc |
-2723.342914 |
-2724.388957 |
-2753.686712 |
-2751.450866 |
| Exc |
-49.201984 |
-49.482128 |
-48.660392 |
-48.632908 |
|
| 1s |
-234.002838 |
-233.961777 |
-235.392758 |
-235.441694 |
|
|
|
-233.959577 |
|
|
|
| 2s |
-27.166210 |
-27.164160 |
-27.519149 |
-27.526493 |
|
|
|
-27.077740 |
|
|
|
| 2p |
-23.366435 |
-23.354849 |
-23.669807 |
-23.422089 |
|
|
|
-23.288547 |
-23.288858 |
|
|
| 3s |
-3.380218 |
-3.432993 |
-3.437099 |
-3.437780 |
|
|
|
-3.245944 |
|
|
|
| 3p |
-2.295244 |
-2.347276 |
-2.337200 |
-2.306283 |
|
|
|
-2.163429 |
-2.290345 |
|
|
| 3d |
-0.566550 |
-0.616111 |
-0.562544 |
-0.559873 |
|
|
|
-0.445120 |
-0.558090 |
|
|
| 4s |
-0.441537 |
-0.466546 |
-0.446450 |
-0.446488 |
|
|
|
-0.378954 |
|
|
|
