Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Chlorine; Cl  [Ne] 3s2 3p5
LDA LSD RLDA ScRLDA
Etot -458.664179 -458.671463 -459.877336 -459.875870
Ekin 457.758293 457.766864 461.421464 461.093903
Ecoul 202.772337 202.790718 203.263193 203.227774
Eenuc -1092.568993 -1092.594365 -1098.098008 -1097.740075
Exc -26.625816 -26.634680 -26.463985 -26.457471
1s -100.369229 -100.371015 -100.576188 -100.587032
-100.364406
2s -9.187993 -9.190254 -9.238074 -9.239294
-9.183098
2p -7.039982 -7.043072 -7.078959 -7.038854
-7.034202 -7.016887
3s -0.754458 -0.769469 -0.759626 -0.759676
-0.736721
3p -0.320380 -0.333798 -0.322971 -0.319887
-0.304631 -0.318316
Chlorine; Cl+  [Ne] 3s2 3p4
LDA LSD RLDA ScRLDA
Etot -458.150168 -458.184562 -459.363852 -459.362398
Ekin 457.272128 457.312562 460.936867 460.608836
Ecoul 195.310940 195.383554 195.801115 195.765342
Eenuc -1084.473367 -1084.580265 -1090.003631 -1089.644913
Exc -26.259870 -26.300412 -26.098203 -26.091664
1s -100.849934 -100.850969 -101.056827 -101.067697
-100.836176
2s -9.658296 -9.660923 -9.708419 -9.709660
-9.644842
2p -7.511576 -7.515982 -7.550611 -7.510480
-7.496072 -7.488471
3s -1.171840 -1.203183 -1.177380 -1.177455
-1.127978
3p -0.717560 -0.746541 -0.720614 -0.717088
-0.677288 -0.715255