| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^7\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 1381.41455230300 | 1381.41455230300 |
| TsKS | 1381.41457686529 | 1381.41457686529 |
| TF | 1290.50586158465 | 1289.41465387769 |
| W | 709.496631576604 | 709.257923670505 |
| GEA2 | 1369.33882064872 | 1368.22108984108 |
| GEA4 | 1383.05374416602 | 1381.92551761800 |
| TFW | 2000.00249316125 | 1998.67257754819 |
| TF5W | 1432.40518789997 | 1431.26623861179 |
| P82 | 1362.42216233733 | 1361.39257369117 |
| DK87 | 1378.79498266262 | 1377.73845308493 |
| LLP | 1379.57415428416 | 1378.47674103661 |
| OL1 | 1379.75558715678 | 1378.63614851426 |
| OL2 | 1378.57094521166 | 1377.44653168537 |
| P92 | 1369.49290812543 | 1368.37512696300 |
| T92 | 1374.25798676250 | 1373.17867851924 |
| LC94 | 1379.79145859319 | 1378.68995434821 |
| LP97 | 1467.13748974334 | 1465.89692836068 |
| VJKS00 | 1363.49140539038 | 1362.44320238752 |
| E00 | 1375.13117979104 | 1373.99372501064 |
| TW02 | 1379.21819079259 | 1378.11994247388 |
| PBE2 | 2061.99253257250 | 2060.84959159557 |
| PBE4 | 1672.51685042839 | 1672.45990618472 |
| MGGA | 1384.73859079064 | 1383.61284892324 |
| GDS08 | 741.823008500820 | 741.524674793742 |
| RDA | 1348.47761055091 | 1348.30561577198 |
| APBEK | 1381.15848516581 | 1380.06136279824 |
| revAPBEK | 1384.74421220427 | 1383.63990299005 |
| VT84F | 1932.58598897485 | 1931.59955026249 |
| L04 | 1381.84659099072 | 1380.70606080674 |
| L06 | 1381.54067031835 | 1380.40692567765 |
| revMGGA | 1455.17046562789 | 1454.05272448007 |
| revMGGAloc | 1361.19253794201 | 1360.14005740677 |
| TFLreg | 1366.53323995860 | 1365.44157950685 |
| LGAPGE | 1385.77847034238 | 1384.64943785884 |
| LGAP | 1381.25068078322 | 1380.13856097256 |
| MVT84F | 1222.30307785498 | 1221.62288047517 |
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.