| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^1 4d^{5}\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 3975.54949911000 | 3975.54949911000 |
| TsKS | 3975.55028666823 | 3975.55028666823 |
| TF | 3754.86643486238 | 3753.84751758511 |
| W | 1752.54904150393 | 1752.11917077480 |
| GEA2 | 3949.59410614059 | 3948.52742544897 |
| GEA4 | 3982.26398301623 | 3981.16355036626 |
| TFW | 5507.41547636631 | 5505.96668835991 |
| TF5W | 4105.37624316316 | 4104.27135174008 |
| P82 | 3937.97117351746 | 3936.97613165020 |
| DK87 | 3974.19675790752 | 3973.12209967347 |
| LLP | 3979.90638482767 | 3978.87659753679 |
| OL1 | 3977.44241961763 | 3976.37407809861 |
| OL2 | 3976.26989394978 | 3975.19719618840 |
| P92 | 3949.97265707864 | 3948.90588263810 |
| T92 | 3956.63777804741 | 3955.62299981262 |
| LC94 | 3979.57009250545 | 3978.53512415912 |
| LP97 | 4268.79526823767 | 4267.63689168091 |
| VJKS00 | 3944.36443482054 | 3943.47608153216 |
| E00 | 3961.97624821533 | 3960.82296603409 |
| TW02 | 3977.08250217080 | 3976.05775987803 |
| PBE2 | 5689.04682639928 | 5687.98656047856 |
| PBE4 | 4493.40623294079 | 4492.75570431477 |
| MGGA | 3988.56133581530 | 3987.47711606043 |
| GDS08 | 1810.26203640098 | 1809.37417215696 |
| RDA | 3772.14281379535 | 3771.40988951765 |
| APBEK | 3982.16954575055 | 3981.14592683247 |
| revAPBEK | 3990.01039714753 | 3988.97898450241 |
| VT84F | 5302.52942672867 | 5301.14488671425 |
| L04 | 3978.69832813776 | 3977.65526279775 |
| L06 | 3978.39623558262 | 3977.33856091530 |
| revMGGA | 4154.35231854832 | 4153.28563877086 |
| revMGGAloc | 3911.67104223925 | 3910.72254668763 |
| TFLreg | 3936.24849100298 | 3935.22957513680 |
| LGAPGE | 3990.84413362103 | 3989.74901993750 |
| LGAP | 3981.25462572412 | 3980.21909131239 |
| MVT84F | 3462.35573457650 | 3461.17218574121 |
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.