| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^1\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 241.876707151000 | 241.876707151000 |
| TsKS | 241.876722745627 | 241.876722745627 |
| TF | 223.391556385451 | 223.374132907437 |
| W | 156.773254606143 | 156.759529959458 |
| GEA2 | 240.810806897245 | 240.791858458488 |
| GEA4 | 244.051826196994 | 244.030818644882 |
| TFW | 380.164810991595 | 380.133662866896 |
| TF5W | 254.746207306680 | 254.726038899329 |
| P82 | 237.570375347912 | 237.553400376122 |
| DK87 | 241.946967224848 | 241.926763775670 |
| LLP | 242.172390547862 | 242.154758689105 |
| OL1 | 242.836212263665 | 242.817219281032 |
| OL2 | 242.421551881792 | 242.402489661911 |
| P92 | 240.845086068271 | 240.826134612063 |
| T92 | 242.037866763819 | 242.020518029271 |
| LC94 | 242.375383139999 | 242.357588316123 |
| LP97 | 253.967174440231 | 253.947366209555 |
| VJKS00 | 237.538663223264 | 237.526525428047 |
| E00 | 242.564774565894 | 242.542164763875 |
| TW02 | 242.331811338296 | 242.314444116729 |
| PBE2 | 387.787600421295 | 387.770943367416 |
| PBE4 | 317.315110358535 | 317.318351038253 |
| MGGA | 243.670557662829 | 243.636852313098 |
| GDS08 | 168.346597830669 | 168.286907134581 |
| RDA | 241.911720472936 | 241.890704219831 |
| APBEK | 242.703162615994 | 242.685833811038 |
| revAPBEK | 243.690861647517 | 243.673298964959 |
| VT84F | 365.892322194359 | 365.863112998818 |
| L04 | 243.973439742306 | 243.956239996728 |
| L06 | 243.780489050421 | 243.762199421326 |
| revMGGA | 261.365884735122 | 261.343261193650 |
| revMGGAloc | 243.094449967584 | 243.076854646082 |
| TFLreg | 241.558858820623 | 241.527875663181 |
| LGAPGE | 244.442373115577 | 244.422289679093 |
| LGAP | 243.043866905764 | 243.026189957969 |
| MVT84F | 217.130317947549 | 217.101811489798 |
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.