Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
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