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Atomic Reference Data for Electronic Structure Calculations, Manganese
Manganese (Key to notation)
25 Mn [Ar] 3d5 4s2
| Energy | 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 -233.657348 | -235.084990 | -235.134005 |
| 2s | -26.866646 | -26.864191 -26.780065 | -27.218209 | -27.225557 |
| 2p | -23.066297 | -23.054637 -22.990345 | -23.368254 -22.987357 | -23.120578 |
| 3s | -3.076637 | -3.130320 -2.948447 | -3.132090 | -3.132755 |
| 3p | -1.991450 | -2.044419 -1.866588 | -2.031944 -1.985020 | -2.000964 |
| 3d | -0.266540 | -0.315317 -0.160655 | -0.261069 -0.256699 | -0.258430 |
| 4s | -0.191136 | -0.205962 -0.168594 | -0.193818 | -0.193836 |
25 Mn+ [Ar] 3d5 4s1
| Energy | 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 -233.959577 | -235.392758 | -235.441694 |
| 2s | -27.166210 | -27.164160 -27.077740 | -27.519149 | -27.526493 |
| 2p | -23.366435 | -23.354849 -23.288547 | -23.669807 -23.288858 | -23.422089 |
| 3s | -3.380218 | -3.432993 -3.245944 | -3.437099 | -3.437780 |
| 3p | -2.295244 | -2.347276 -2.163429 | -2.337200 -2.290345 | -2.306283 |
| 3d | -0.566550 | -0.616111 -0.445120 | -0.562544 -0.558090 | -0.559873 |
| 4s | -0.441537 | -0.466546 -0.378954 | -0.446450 | -0.446488 |
Created October 15, 2015, Updated September 4, 2024