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Atomic Reference Data for Electronic Structure Calculations, Nitrogen

Nitrogen

Key to notation
7 N [He] 2s2 2p3
Energy LDA LSD RLDA ScRLDA
Etot = -54.025016 -54.136799 -54.043484 -54.043482
Ekin = 53.731727 53.861177 53.787205 53.782518
Ecoul = 25.799845 26.005085 25.808674 25.807921
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
Energy LDA LSD RLDA ScRLDA
Etot = -53.520082 -53.585407 -53.538713 -53.538712
Ekin = 53.255692 53.331119 53.311661 53.306802
Ecoul = 22.181541 22.264481 22.190512 22.189690
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 May 21, 2018