| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^3\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 340.718780873000 | 340.718780873000 |
| TsKS | 340.718736471511 | 340.718736471511 |
| TF | 315.834097191359 | 315.541597161896 |
| W | 211.385472581380 | 211.236321275050 |
| GEA2 | 339.321371922623 | 339.012299525790 |
| GEA4 | 343.644096062964 | 343.331733104921 |
| TFW | 527.219569772739 | 526.777918436946 |
| TF5W | 358.111191707634 | 357.788861416905 |
| P82 | 335.471446171287 | 335.187372072592 |
| DK87 | 341.185850670340 | 340.905780015004 |
| LLP | 341.396191981694 | 341.099045269158 |
| OL1 | 342.120854903691 | 341.811154290826 |
| OL2 | 341.595322726310 | 341.284456484227 |
| P92 | 339.367537117157 | 339.058432127696 |
| T92 | 340.973456755325 | 340.680440598831 |
| LC94 | 341.628619673953 | 341.329486285501 |
| LP97 | 359.062332316490 | 358.729797787395 |
| VJKS00 | 335.446379828362 | 335.188955996013 |
| E00 | 341.562053311041 | 341.233276127297 |
| TW02 | 341.553876611344 | 341.258305805238 |
| PBE2 | 539.164031569939 | 538.848947784077 |
| PBE4 | 441.402535389169 | 441.312573626203 |
| MGGA | 343.421783269182 | 343.034850446045 |
| GDS08 | 225.672558069169 | 225.309032914548 |
| RDA | 340.068371689609 | 339.831048157444 |
| APBEK | 342.070234048575 | 341.775150071307 |
| revAPBEK | 343.348538025268 | 343.050051825630 |
| VT84F | 508.203067454014 | 507.780110489878 |
| L04 | 343.466336870803 | 343.162757789870 |
| L06 | 343.246219687996 | 342.933204889554 |
| revMGGA | 366.500179253573 | 366.178885729633 |
| revMGGAloc | 341.007394115209 | 340.719692953820 |
| TFLreg | 339.883362276653 | 339.566100641019 |
| LGAPGE | 344.214354102760 | 343.897363437642 |
| LGAP | 342.436629842090 | 342.135517626584 |
| MVT84F | 307.036797408602 | 306.659863192771 |
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.