| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^1 3d^5\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 1043.35637527600 | 1043.35637527600 |
| TsKS | 1043.35632130780 | 1043.35632130780 |
| TF | 973.920923849009 | 972.016853143801 |
| W | 558.182056145300 | 557.609107833831 |
| GEA2 | 1035.94115230959 | 1033.97342068089 |
| GEA4 | 1046.89744555328 | 1044.87669785079 |
| TFW | 1532.10297999430 | 1529.62596097763 |
| TF5W | 1085.55733507806 | 1083.53867471056 |
| P82 | 1029.63702928116 | 1027.85397874890 |
| DK87 | 1043.04722352019 | 1041.14953656958 |
| LLP | 1043.45548619365 | 1041.54737490426 |
| OL1 | 1043.96044390821 | 1041.98946946438 |
| OL2 | 1042.91848579162 | 1040.93887860074 |
| P92 | 1036.06253113755 | 1034.09467679346 |
| T92 | 1039.98082371132 | 1038.10659561338 |
| LC94 | 1043.71712764129 | 1041.80030295524 |
| LP97 | 1107.22154928439 | 1105.05686828767 |
| VJKS00 | 1030.14117153258 | 1028.44787252100 |
| E00 | 1040.81999265582 | 1038.72974411103 |
| TW02 | 1043.32414878192 | 1041.42599109900 |
| PBE2 | 1577.30530751133 | 1575.47063468967 |
| PBE4 | 1283.75295407157 | 1283.78265720532 |
| MGGA | 1048.02996645983 | 1046.03461207351 |
| GDS08 | 585.808636409255 | 584.819381596425 |
| RDA | 1025.00463422412 | 1024.07496784276 |
| APBEK | 1044.81772726084 | 1042.92211537904 |
| revAPBEK | 1047.74895907407 | 1045.83929568559 |
| VT84F | 1480.43387002635 | 1478.47042353169 |
| L04 | 1045.96856322475 | 1044.00266340717 |
| L06 | 1045.68044094386 | 1043.70577862138 |
| revMGGA | 1104.01721934859 | 1102.04948784920 |
| revMGGAloc | 1030.91138689761 | 1029.09311921795 |
| TFLreg | 1034.13418585187 | 1032.23059551948 |
| LGAPGE | 1048.87163395875 | 1046.86197965539 |
| LGAP | 1045.05562967385 | 1043.13352465309 |
| MVT84F | 932.451048734188 | 930.802202998379 |
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.