| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^5\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 1149.86625098000 | 1149.86625098000 |
| TsKS | 1149.86615541093 | 1149.86615541093 |
| TF | 1074.16768370478 | 1071.64968244418 |
| W | 607.074925780845 | 606.434136100241 |
| GEA2 | 1141.62045323598 | 1139.03125312198 |
| GEA4 | 1153.47156837252 | 1150.84725207152 |
| TFW | 1681.24260948562 | 1678.08381854442 |
| TF5W | 1195.58266886095 | 1192.93650966423 |
| P82 | 1134.99554754722 | 1132.66338995786 |
| DK87 | 1149.34123178154 | 1146.96323382414 |
| LLP | 1149.97663671909 | 1147.44618221984 |
| OL1 | 1150.40343091340 | 1147.81013091009 |
| OL2 | 1149.31163359032 | 1146.70689276996 |
| P92 | 1141.75240908234 | 1139.16307273625 |
| T92 | 1145.94103663399 | 1143.45316937034 |
| LC94 | 1150.23177481585 | 1147.69025273753 |
| LP97 | 1221.18909022148 | 1218.32644995102 |
| VJKS00 | 1135.75733928137 | 1133.38450185602 |
| E00 | 1146.77811890501 | 1144.12336828903 |
| TW02 | 1149.78599611671 | 1147.25820458800 |
| PBE2 | 1731.64162322554 | 1729.06441598019 |
| PBE4 | 1407.10513104117 | 1407.29669963740 |
| MGGA | 1154.77208223518 | 1152.15842781111 |
| GDS08 | 635.806139411790 | 634.969423215186 |
| RDA | 1127.29983903365 | 1126.62706338535 |
| APBEK | 1151.42091647217 | 1148.89640365714 |
| revAPBEK | 1154.57526905084 | 1152.03098162547 |
| VT84F | 1624.27398122941 | 1621.98276195486 |
| L04 | 1152.51536455363 | 1149.86340057208 |
| L06 | 1152.20602829888 | 1149.56398613718 |
| revMGGA | 1215.38755108993 | 1212.79478218391 |
| revMGGAloc | 1135.49933081599 | 1133.06422433981 |
| TFLreg | 1139.51571761370 | 1136.99169233013 |
| LGAPGE | 1155.67864412986 | 1153.05652861233 |
| LGAP | 1151.63499191810 | 1149.06944712341 |
| MVT84F | 1026.07212007440 | 1023.48731267368 |
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.