| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^4\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 397.504895830000 | 397.504895830000 |
| TsKS | 397.504881447734 | 397.504881447734 |
| TF | 368.775656175723 | 368.620370427181 |
| W | 241.622876252039 | 241.556717604631 |
| GEA2 | 395.622642425950 | 395.460005716584 |
| GEA4 | 400.536125828728 | 400.373167932733 |
| TFW | 610.398532427762 | 610.177088031812 |
| TF5W | 417.100231426131 | 416.931713948107 |
| P82 | 391.501808236485 | 391.351641028656 |
| DK87 | 397.941094396377 | 397.794445471951 |
| LLP | 398.131930767145 | 397.974044835180 |
| OL1 | 398.860219206832 | 398.697270846112 |
| OL2 | 398.276312034151 | 398.112747714951 |
| P92 | 395.675381739864 | 395.512730612415 |
| T92 | 397.522541710544 | 397.366743429506 |
| LC94 | 398.374355101010 | 398.215603568522 |
| LP97 | 419.250006207442 | 419.073466487561 |
| VJKS00 | 391.520500102151 | 391.377104811462 |
| E00 | 398.099570307042 | 397.930452836042 |
| TW02 | 398.283088646561 | 398.125570821921 |
| PBE2 | 625.044432227138 | 624.871614668209 |
| PBE4 | 511.829965570892 | 511.752567030492 |
| MGGA | 400.360041162560 | 400.227146593123 |
| GDS08 | 257.152226960086 | 257.012905628215 |
| RDA | 396.049839494852 | 395.943285974215 |
| APBEK | 398.882220624812 | 398.724906830429 |
| revAPBEK | 400.313391176837 | 400.154532767216 |
| VT84F | 588.720127041850 | 588.511735920425 |
| L04 | 400.309671592017 | 400.146055255214 |
| L06 | 400.068690005531 | 399.903285321019 |
| revMGGA | 426.432491638306 | 426.268320904175 |
| revMGGAloc | 396.887187714356 | 396.729414243596 |
| TFLreg | 396.032511892123 | 395.877225519686 |
| LGAPGE | 401.209413362502 | 401.043767213680 |
| LGAP | 399.248197360722 | 399.088081146494 |
| MVT84F | 357.835808132645 | 357.570843254399 |
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.