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Atomic Reference Data for Electronic Structure Calculations, Iron

Iron

Key to notation
26 Fe [Ar] 3d6 4s2
EnergyLDALSDRLDAScRLDA
Etot =-1261.093056-1261.223291-1269.229080-1269.203563
Ekin =1259.5534291259.6978711284.2997651281.820878
Ecoul =535.295832535.733366537.849537537.639306
Eenuc =-3003.082484-3003.635009-3039.130268-3036.447136
Exc =-52.859833-53.019519-52.248113-52.216611
1s-254.225505-254.203661
-254.202872
-255.897914-255.954644
2s-29.564860-29.577122
-29.501754
-29.990901-29.999533
2p-25.551766-25.555535
-25.498083
-25.920510
-25.464756
-25.623699
3s-3.360621-3.415446
-3.263810
-3.428882-3.429663
3p-2.187523-2.241326
-2.093198
-2.238116
-2.181222
-2.200495
3d-0.295049-0.343804
-0.213912
-0.289195
-0.283569
-0.285808
4s-0.197978-0.209988
-0.182613
-0.201119-0.201138
26 Fe+ [Ar] 3d6 4s1
EnergyLDALSDRLDAScRLDA
Etot =-1260.768153-1260.927746-1268.899730-1268.874216
Ekin =1259.2473601259.4276381283.9802081281.505833
Ecoul =527.351726527.884341529.858286529.647999
Eenuc =-2994.703361-2995.386226-3030.687310-3028.008577
Exc =-52.663879-52.853499-52.050915-52.019471
1s-254.541887-254.516781
-254.514340
-256.216507-256.273150
2s-29.874692-29.884795
-29.808225
-30.302422-30.311051
2p-25.862189-25.863680
-25.805029
-26.232665
-25.776853
-25.935809
3s-3.674965-3.726950
-3.572273
-3.744973-3.745774
3p-2.502105-2.553237
-2.401237
-2.554479
-2.497673
-2.516937
3d-0.606271-0.654747
-0.512576
-0.602232
-0.596521
-0.598816
4s-0.457647-0.481979
-0.409916
-0.463432-0.463472

 

Created October 15, 2015, Updated April 14, 2017