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Atomic Reference Data for Electronic Structure Calculations, Manganese

Manganese

Key to notation
25 Mn [Ar] 3d5 4s2
EnergyLDALSDRLDAScRLDA
Etot =-1148.449372-1148.644093-1155.294212-1155.274475
Ekin =1146.9908671147.2081341167.7901591165.723342
Ecoul =485.085158485.852669487.295552487.114939
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
EnergyLDALSDRLDAScRLDA
Etot =-1148.135800-1148.368924-1154.976857-1154.957122
Ekin =1146.6955981146.9603221167.4834351165.420457
Ecoul =477.713500478.541839479.886812479.706195
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 April 14, 2017