| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^1\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 161.858911519000 | 161.858911519000 |
| TsKS | 161.858907295533 | 161.858907295533 |
| TF | 148.797210866417 | 148.780322883036 |
| W | 110.561170789631 | 110.508560056558 |
| GEA2 | 161.081785398598 | 161.059051778209 |
| GEA4 | 163.418092491883 | 163.380064143753 |
| TFW | 259.358381656049 | 259.288882939595 |
| TF5W | 170.909445024343 | 170.882034894348 |
| P82 | 158.427966264071 | 158.409330131346 |
| DK87 | 161.705321986803 | 161.626650001404 |
| LLP | 161.871642891496 | 161.855069474116 |
| OL1 | 162.466917405022 | 162.444120082230 |
| OL2 | 162.156460463794 | 162.133607796253 |
| P92 | 161.105993245317 | 161.083247893120 |
| T92 | 161.915002221313 | 161.898855347060 |
| LC94 | 162.042163590734 | 162.025407307871 |
| LP97 | 169.163095596716 | 169.143896153860 |
| VJKS00 | 158.323126395971 | 158.345002755783 |
| E00 | 162.461031986395 | 162.403319099982 |
| TW02 | 162.011898184887 | 161.996819228643 |
| PBE2 | 263.438306691672 | 263.436536087563 |
| PBE4 | 215.013016364417 | 214.983282824737 |
| MGGA | 163.012817839492 | 162.995076529622 |
| GDS08 | 120.320683606844 | 120.135630404414 |
| RDA | 162.156431472103 | 162.102025799194 |
| APBEK | 162.263081552046 | 162.247958918927 |
| revAPBEK | 162.994249112660 | 162.979548920764 |
| VT84F | 249.039593464280 | 248.964138040512 |
| L04 | 163.357561038946 | 163.345501741222 |
| L06 | 163.202261585233 | 163.193357603796 |
| revMGGA | 175.908750226127 | 175.891294183809 |
| revMGGAloc | 163.535021160717 | 163.532248504759 |
| TFLreg | 161.902311696908 | 161.892992693992 |
| LGAPGE | 163.660232441945 | 163.629214735760 |
| LGAP | 162.564343246970 | 162.551201879907 |
| MVT84F | 144.957950716109 | 144.883777915214 |
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.