| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^5\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 459.482072308000 | 459.482072308000 |
| TsKS | 459.482068880857 | 459.482068880857 |
| TF | 426.730016816045 | 426.683683812568 |
| W | 273.963866104332 | 273.946250964471 |
| GEA2 | 457.170446383192 | 457.122156141954 |
| GEA4 | 462.716283193960 | 462.667870328301 |
| TFW | 700.693882920378 | 700.629934777040 |
| TF5W | 481.522790036912 | 481.472934005462 |
| P82 | 452.782731284652 | 452.738055846725 |
| DK87 | 459.982708537174 | 459.938582563852 |
| LLP | 460.155533336138 | 460.108394243099 |
| OL1 | 460.881812906260 | 460.833434237857 |
| OL2 | 460.239426517358 | 460.190867390032 |
| P92 | 457.230212227963 | 457.181918148757 |
| T92 | 459.322280275694 | 459.275733514451 |
| LC94 | 460.406326788236 | 460.358970426313 |
| LP97 | 485.136584270029 | 485.083909665104 |
| VJKS00 | 452.834183048502 | 452.790399825149 |
| E00 | 459.904142334420 | 459.854402341732 |
| TW02 | 460.292928603195 | 460.245826602164 |
| PBE2 | 718.271527268918 | 718.218995309798 |
| PBE4 | 588.059190742537 | 588.031562813297 |
| MGGA | 462.725072265472 | 462.694173057955 |
| GDS08 | 290.927563350593 | 290.894729225559 |
| RDA | 457.089651214998 | 457.059047709335 |
| APBEK | 460.981334383555 | 460.934281338910 |
| revAPBEK | 462.573126440515 | 462.525671192291 |
| VT84F | 676.139360657711 | 676.080918898156 |
| L04 | 462.421031726090 | 462.372050519509 |
| L06 | 462.168688383974 | 462.119662951083 |
| revMGGA | 491.839018020714 | 491.790634435031 |
| revMGGAloc | 457.889588662315 | 457.843262309326 |
| TFLreg | 457.385821283521 | 457.339488070664 |
| LGAPGE | 463.502754503964 | 463.453726169214 |
| LGAP | 461.343000238248 | 461.295218835910 |
| MVT84F | 414.304137845663 | 414.319961790336 |
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.