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Atomic Reference Data for Electronic Structure Calculations, Chlorine
Chlorine (Key to notation)
17 Cl [Ne] 3s2 3p5
| Energy | 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 -100.364406 | -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
| Energy | 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 -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 September 4, 2024