| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 526.817512750000 | 526.817512750000 |
| TsKS | 526.817519013201 | 526.817519013201 |
| TF | 489.953930678119 | 489.953930678119 |
| W | 308.424046669460 | 308.424046669460 |
| GEA2 | 524.223269196949 | 524.223269196949 |
| GEA4 | 530.439800798571 | 530.439800798571 |
| TFW | 798.377977347580 | 798.377977347580 |
| TF5W | 551.638740012011 | 551.638740012011 |
| P82 | 519.569347708804 | 519.569347708804 |
| DK87 | 527.558995751005 | 527.558995751005 |
| LLP | 527.727518881361 | 527.727518881361 |
| OL1 | 528.444961882904 | 528.444961882904 |
| OL2 | 527.744804074964 | 527.744804074964 |
| P92 | 524.290516673381 | 524.290516673381 |
| T92 | 526.629261060343 | 526.629261060343 |
| LC94 | 527.984900352669 | 527.984900352669 |
| LP97 | 557.013959674936 | 557.013959674936 |
| VJKS00 | 519.653743801694 | 519.653743801694 |
| E00 | 527.229582202116 | 527.229582202116 |
| TW02 | 527.843960155863 | 527.843960155863 |
| PBE2 | 819.135298165896 | 819.135298165896 |
| PBE4 | 670.301747633504 | 670.301747633504 |
| MGGA | 530.656830146738 | 530.656830146738 |
| GDS08 | 326.954395582050 | 326.954395582050 |
| RDA | 523.369146805392 | 523.369146805392 |
| APBEK | 528.628232720038 | 528.628232720038 |
| revAPBEK | 530.388459108436 | 530.388459108436 |
| VT84F | 770.710207503042 | 770.710207503042 |
| L04 | 530.066563099456 | 530.066563099456 |
| L06 | 529.807450572316 | 529.807450572316 |
| revMGGA | 562.969315113705 | 562.969315113705 |
| revMGGAloc | 524.274199544941 | 524.274199544941 |
| TFLreg | 524.213194403090 | 524.213194403090 |
| LGAPGE | 531.352501615163 | 531.352501615163 |
| LGAP | 528.982120580324 | 528.982120580324 |
| MVT84F | 474.321619748316 | 474.321619748316 |
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.