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Atomic Reference Data for Electronic Structure Calculations, Fluorine

Fluorine

Key to notation
9 F [He] 2s2 2p5
EnergyLDALSDRLDAScRLDA
Etot =-99.099648-99.114192-99.162239-99.162225
Ekin =98.67613198.69250098.86432798.849634
Ecoul =49.53538549.55357149.56292949.560919
Eenuc =-237.688846-237.720045-237.989645-237.973450
Exc =-9.622319-9.640218-9.599851-9.599327
1s-24.189391-24.200831
-24.170085
-24.192324-24.193118
2s-1.086859-1.114068
-1.054122
-1.088810-1.088847
2p-0.415606-0.442152
-0.383951
-0.416805
-0.414456
-0.415272
9 F+ [He] 2s2 2p4
EnergyLDALSDRLDAScRLDA
Etot =-98.380295-98.450427-98.443294-98.443282
Ekin =97.99079298.06942898.18020598.165158
Ecoul =43.74498943.82072643.77303643.770861
Eenuc =-231.005832-231.147271-231.308592-231.291912
Exc =-9.110244-9.193310-9.087942-9.087388
1s-24.951082-24.967955
-24.898525
-24.953793-24.954621
2s-1.727119-1.782734
-1.644718
-1.729203-1.729258
2p-1.046454-1.103542
-0.962580
-1.047862
-1.045111
-1.046083

 

Created October 15, 2015, Updated April 14, 2017