| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{1}\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 3331.68416464100 | 3331.68416464100 |
| TsKS | 3331.68424919233 | 3331.68424919233 |
| TF | 3141.99086981259 | 3141.96609990572 |
| W | 1505.22498855791 | 1505.20693804288 |
| GEA2 | 3309.23809076347 | 3309.21131524382 |
| GEA4 | 3337.42242001423 | 3337.39411859555 |
| TFW | 4647.21585837050 | 4647.17303794861 |
| TF5W | 3443.03586752417 | 3443.00748751429 |
| P82 | 3298.77124012197 | 3298.74717388117 |
| DK87 | 3330.33003930697 | 3330.30953416586 |
| LLP | 3334.67911982337 | 3334.65412989507 |
| OL1 | 3332.86572812282 | 3332.83890750418 |
| OL2 | 3331.58585635357 | 3331.55892500624 |
| P92 | 3309.56351968223 | 3309.53674019368 |
| T92 | 3316.20360817888 | 3316.17902199362 |
| LC94 | 3334.49382811500 | 3334.46855749925 |
| LP97 | 3572.03538143789 | 3572.00722127211 |
| VJKS00 | 3303.79390177566 | 3303.77490199317 |
| E00 | 3320.03045991676 | 3320.00091885254 |
| TW02 | 3332.52132739572 | 3332.49671739966 |
| PBE2 | 4800.18538255959 | 4800.16259911785 |
| PBE4 | 3810.88370243730 | 3810.88781256386 |
| MGGA | 3342.54974538968 | 3342.51730633583 |
| GDS08 | 1556.68223679937 | 1556.64852335087 |
| RDA | 3180.17965389814 | 3180.15089626547 |
| APBEK | 3336.85697350506 | 3336.83244699050 |
| revAPBEK | 3343.70896831922 | 3343.68395660676 |
| VT84F | 4477.84741246603 | 4477.80041875260 |
| L04 | 3334.45345456172 | 3334.42664234052 |
| L06 | 3334.14057025785 | 3334.11142631985 |
| revMGGA | 3486.20038798745 | 3486.17234771053 |
| revMGGAloc | 3279.33108536603 | 3279.30631103460 |
| TFLreg | 3298.25412947261 | 3298.22731221168 |
| LGAPGE | 3344.54260170371 | 3344.51477683150 |
| LGAP | 3336.16810883834 | 3336.14268660912 |
| MVT84F | 2904.54536646093 | 2904.49899311237 |
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.