| 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 |
|
|
