| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^3\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 942.884337250000 | 942.884337250000 |
| TsKS | 942.884416713645 | 942.884416713645 |
| TF | 878.734782359329 | 878.047495085807 |
| W | 511.806100362685 | 511.602362127926 |
| GEA2 | 935.602126844071 | 934.892201988910 |
| GEA4 | 945.676244593271 | 944.952913928260 |
| TFW | 1390.54088272201 | 1389.64985721373 |
| TF5W | 981.096002431865 | 980.367967511393 |
| P82 | 929.588873268395 | 928.958740684347 |
| DK87 | 941.960778740424 | 941.331024169479 |
| LLP | 942.351972097082 | 941.661942624537 |
| OL1 | 942.898879734495 | 942.187786867541 |
| OL2 | 941.901901535007 | 941.187699835610 |
| P92 | 935.713473245477 | 935.003504778474 |
| T92 | 939.419045353686 | 938.740903601718 |
| LC94 | 942.618786314325 | 941.925245689652 |
| LP97 | 999.007273905562 | 998.225917574513 |
| VJKS00 | 930.080437592750 | 929.448582976735 |
| E00 | 940.076467249053 | 939.341591550454 |
| TW02 | 942.292114950586 | 941.604495117786 |
| PBE2 | 1431.24028396244 | 1430.55834129744 |
| PBE4 | 1166.75007254429 | 1166.86546084777 |
| MGGA | 946.638808090915 | 945.920655102994 |
| GDS08 | 536.824200673087 | 536.536277999044 |
| RDA | 927.876780085741 | 927.617862992460 |
| APBEK | 943.652414646722 | 942.965895789760 |
| revAPBEK | 946.373935239882 | 945.681068669372 |
| VT84F | 1343.65986170056 | 1342.99281606663 |
| L04 | 944.917082520922 | 944.187776707277 |
| L06 | 944.618457618132 | 943.887797144467 |
| revMGGA | 998.212805945758 | 997.499949803362 |
| revMGGAloc | 931.485121198999 | 930.813660316920 |
| TFLreg | 934.177840406123 | 933.485845426742 |
| LGAPGE | 947.433219109904 | 946.711998878958 |
| LGAP | 943.919540628309 | 943.219956097526 |
| MVT84F | 844.955585876041 | 844.604270122500 |
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.