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Atomic Reference Data for Electronic Structure Calculations, Nitrogen

Nitrogen (Key to notation)

7 N [He] 2s2 2p3

EnergyLDALSDRLDAScRLDA
Etot =-54.025016-54.136799-54.043484-54.043482
Ekin =53.73172753.86117753.78720553.782518
Ecoul =25.79984526.00508525.80867425.807921
Eenuc =-127.416229-127.717840-127.509302-127.504081
Exc =-6.140359-6.285222-6.130060-6.129840
1s-14.011501-13.995697
-13.930559
-14.010000-14.010307
2s-0.676151-0.720760
-0.561354
-0.676677-0.676692
2p-0.266297-0.308848
-0.160705
-0.266623
-0.265913
-0.266162

7 N+ [He] 2s2 2p2

EnergyLDALSDRLDAScRLDA
Etot =-53.520082-53.585407-53.538713-53.538712
Ekin =53.25569253.33111953.31166153.306802
Ecoul =22.18154122.26448122.19051222.189690
Eenuc =-123.202205-123.346206-123.296050-123.290604
Exc =-5.755110-5.834802-5.744837-5.744600
1s-14.634672-14.638586
-14.584171
-14.633058-14.633384
2s-1.184338-1.231480
-1.100563
-1.184926-1.184950
2p-0.765380-0.813149
-0.681345
-0.765805
-0.764914
-0.765234
Created October 15, 2015, Updated August 15, 2025
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