| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^1\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 599.164786943000 | 599.164786943000 |
| TsKS | 599.164756479291 | 599.164756479291 |
| TF | 557.586000215581 | 557.575495032695 |
| W | 345.189189947891 | 345.151300700484 |
| GEA2 | 595.940354654236 | 595.925639554972 |
| GEA4 | 602.868092337077 | 602.842513033360 |
| TFW | 902.775190163473 | 902.726795733182 |
| TF5W | 626.623838205159 | 626.605755172792 |
| P82 | 590.988756853311 | 590.976556909251 |
| DK87 | 599.798861901409 | 599.745429998328 |
| LLP | 599.999118160120 | 599.988905199089 |
| OL1 | 600.706991654554 | 600.692239666770 |
| OL2 | 599.945908705761 | 599.931119360170 |
| P92 | 596.015583561535 | 596.000860007034 |
| T92 | 598.614776726307 | 598.604853286368 |
| LC94 | 600.263758755832 | 600.253382814604 |
| LP97 | 633.902835332965 | 633.890892304958 |
| VJKS00 | 591.130738768377 | 591.147954659258 |
| E00 | 599.228335306347 | 599.189670049933 |
| TW02 | 600.093292361625 | 600.084270140453 |
| PBE2 | 926.929878532968 | 926.931870784796 |
| PBE4 | 757.999270950837 | 757.976233295348 |
| MGGA | 603.230781409560 | 603.217352678155 |
| GDS08 | 364.388180940408 | 364.226577139544 |
| RDA | 594.242913295954 | 594.205181120285 |
| APBEK | 600.979697948424 | 600.970653973516 |
| revAPBEK | 602.920492037405 | 602.911703585810 |
| VT84F | 871.721373575900 | 871.666680425892 |
| L04 | 602.429577598889 | 602.423705087119 |
| L06 | 602.160765965992 | 602.156852762784 |
| revMGGA | 638.998541416678 | 638.986171922406 |
| revMGGAloc | 595.232997263797 | 595.230829719915 |
| TFLreg | 595.717408463829 | 595.710444508037 |
| LGAPGE | 603.918439836231 | 603.898029053673 |
| LGAP | 601.328037713469 | 601.320405556815 |
| MVT84F | 540.829221682773 | 540.772912708108 |
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.