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Atomic Reference Data for Electronic Structure Calculations, Chlorine

Chlorine

Key to notation
17 Cl [Ne] 3s2 3p5
EnergyLDALSDRLDAScRLDA
Etot =-458.664179-458.671463-459.877336-459.875870
Ekin =457.758293457.766864461.421464461.093903
Ecoul =202.772337202.790718203.263193203.227774
Eenuc =-1092.568993-1092.594365-1098.098008-1097.740075
Exc =-26.625816-26.634680-26.463985-26.457471
1s-100.369229-100.371015
-100.364406
-100.576188-100.587032
2s-9.187993-9.190254
-9.183098
-9.238074-9.239294
2p-7.039982-7.043072
-7.034202
-7.078959
-7.016887
-7.038854
3s-0.754458-0.769469
-0.736721
-0.759626-0.759676
3p-0.320380-0.333798
-0.304631
-0.322971
-0.318316
-0.319887
17 Cl+ [Ne] 3s2 3p4
EnergyLDALSDRLDAScRLDA
Etot =-458.150168-458.184562-459.363852-459.362398
Ekin =457.272128457.312562460.936867460.608836
Ecoul =195.310940195.383554195.801115195.765342
Eenuc =-1084.473367-1084.580265-1090.003631-1089.644913
Exc =-26.259870-26.300412-26.098203-26.091664
1s-100.849934-100.850969
-100.836176
-101.056827-101.067697
2s-9.658296-9.660923
-9.644842
-9.708419-9.709660
2p-7.511576-7.515982
-7.496072
-7.550611
-7.488471
-7.510480
3s-1.171840-1.203183
-1.127978
-1.177380-1.177455
3p-0.717560-0.746541
-0.677288
-0.720614
-0.715255
-0.717088

 

Created October 15, 2015, Updated April 14, 2017