| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^1 4d^{8}\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 4685.88169424100 | 4685.88169424100 |
| TsKS | 4685.88129497885 | 4685.88129497885 |
| TF | 4430.47484195146 | 4430.22605931122 |
| W | 2018.23863930136 | 2018.14783418378 |
| GEA2 | 4654.72357965160 | 4654.46470755387 |
| GEA4 | 4692.15225578389 | 4691.88684181495 |
| TFW | 6448.71348125283 | 6448.37389349501 |
| TF5W | 4834.12256981174 | 4833.85562614798 |
| P82 | 4642.01443288156 | 4641.76620024425 |
| DK87 | 4683.04403744136 | 4682.77829261190 |
| LLP | 4690.43119985570 | 4690.18006242380 |
| OL1 | 4687.16842471110 | 4686.90916723656 |
| OL2 | 4686.16602795243 | 4685.90574953331 |
| P92 | 4655.15913452328 | 4654.90024259843 |
| T92 | 4661.70900136567 | 4661.46141733424 |
| LC94 | 4689.90962821262 | 4689.65755231916 |
| LP97 | 5036.87424558461 | 5036.59141204689 |
| VJKS00 | 4650.16320764089 | 4649.94407386696 |
| E00 | 4668.63896225686 | 4668.36046967533 |
| TW02 | 4686.85616320729 | 4686.60651418791 |
| PBE2 | 6662.27897460805 | 6662.02427717825 |
| PBE4 | 5237.15759391363 | 5236.94777825884 |
| MGGA | 4699.72070325142 | 4699.45835036372 |
| GDS08 | 2081.35519258070 | 2081.14368989890 |
| RDA | 4419.26767292443 | 4419.07665416827 |
| APBEK | 4692.75877936581 | 4692.50932862712 |
| revAPBEK | 4701.63709612159 | 4701.38621488554 |
| VT84F | 6204.27034974728 | 6203.92644326999 |
| L04 | 4688.04848665102 | 4687.79914537211 |
| L06 | 4687.73815112478 | 4687.48300030922 |
| revMGGA | 4889.29786670956 | 4889.03899550071 |
| revMGGAloc | 4608.07904675032 | 4607.84524874821 |
| TFLreg | 4638.31975916904 | 4638.07097777482 |
| LGAPGE | 4702.35562065583 | 4702.09052429953 |
| LGAP | 4691.58153857385 | 4691.33020781350 |
| MVT84F | 4072.01865157669 | 4071.87119105327 |
Disclaimer:
To the best of our knowledge, the information contained herein is accurate and reliable as of the date of publication; however, we do not assume any liability whatsoever for the accuracy and completeness of the above information.