| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{2}\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 3538.99505800100 | 3538.99505800100 |
| TsKS | 3538.99561126101 | 3538.99561126101 |
| TF | 3339.01145861359 | 3338.88620821633 |
| W | 1585.54344939547 | 1585.47521880699 |
| GEA2 | 3515.18295299086 | 3515.05012141711 |
| GEA4 | 3544.81861367662 | 3544.68166253350 |
| TFW | 4924.55490800906 | 4924.36142702332 |
| TF5W | 3656.12014849268 | 3655.98125197773 |
| P82 | 3504.35704111734 | 3504.23897876330 |
| DK87 | 3537.41299568540 | 3537.30145439406 |
| LLP | 3542.20812597910 | 3542.08116159980 |
| OL1 | 3540.17626661275 | 3540.04322266757 |
| OL2 | 3538.92293342685 | 3538.78933965087 |
| P92 | 3515.52564025975 | 3515.39279375170 |
| T92 | 3522.21568074509 | 3522.09053514493 |
| LC94 | 3541.97400309651 | 3541.84600405938 |
| LP97 | 3796.02219210321 | 3795.87979867526 |
| VJKS00 | 3509.84431549874 | 3509.73500312679 |
| E00 | 3526.46957128901 | 3526.32890753647 |
| TW02 | 3539.84058566089 | 3539.71424858846 |
| PBE2 | 5086.90825104127 | 5086.77580323515 |
| PBE4 | 4031.68882096990 | 4031.67364245775 |
| MGGA | 3550.28338602374 | 3550.14839905098 |
| GDS08 | 1638.75894188659 | 1638.63965017977 |
| RDA | 3371.25070726721 | 3371.15409424801 |
| APBEK | 3544.42038597889 | 3544.29432811852 |
| revAPBEK | 3551.59374510973 | 3551.46588190821 |
| VT84F | 4743.85693893568 | 4743.67629175519 |
| L04 | 3541.67377727152 | 3541.53686469383 |
| L06 | 3541.36088685478 | 3541.22104863110 |
| revMGGA | 3701.18564538177 | 3701.05131930348 |
| revMGGAloc | 3482.70804110521 | 3482.58836328545 |
| TFLreg | 3503.70952911367 | 3503.58027161809 |
| LGAPGE | 3552.40950498321 | 3552.27328623084 |
| LGAP | 3543.65485470142 | 3543.52542225596 |
| MVT84F | 3085.11834131644 | 3084.90158240091 |
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.