| Density | Hartree-Fock |
| Basis | Slater-type functions |
| Integration grid | Double exponential |
| Fractional occupation | Yes |
| Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^1\)
Kinetic Energy
| Functional | Spin-polarized | Spin-unpolarized |
|---|---|---|
| ref | 759.735717464000 | 759.735717464000 |
| TsKS | 759.735859679187 | 759.735859679187 |
| TF | 707.390118124292 | 707.339580530296 |
| W | 424.666981120456 | 424.646281138210 |
| GEA2 | 754.575338248787 | 754.522500656764 |
| GEA4 | 763.012503394390 | 762.957696683875 |
| TFW | 1132.05709924474 | 1131.98586166850 |
| TF5W | 792.323514348384 | 792.268836757939 |
| P82 | 749.078982661346 | 749.031427081877 |
| DK87 | 759.611813415524 | 759.566653448525 |
| LLP | 759.891549955341 | 759.840903158108 |
| OL1 | 760.536321544677 | 760.483392399862 |
| OL2 | 759.652171769928 | 759.599016099076 |
| P92 | 754.667807788353 | 754.614965710855 |
| T92 | 757.829890003179 | 757.780150504577 |
| LC94 | 760.162568302229 | 760.111583444183 |
| LP97 | 804.210653409764 | 804.153198731720 |
| VJKS00 | 749.401133937324 | 749.357911481173 |
| E00 | 758.422094680334 | 758.365839376049 |
| TW02 | 759.927190378437 | 759.877054751115 |
| PBE2 | 1163.99494425318 | 1163.94864698467 |
| PBE4 | 950.699529141849 | 950.707721266119 |
| MGGA | 763.654482682878 | 763.600415923593 |
| GDS08 | 446.250412765786 | 446.217369485717 |
| RDA | 750.679206791656 | 750.647728403686 |
| APBEK | 761.037952286099 | 760.987925425953 |
| revAPBEK | 763.357658741968 | 763.307036232630 |
| VT84F | 1093.59335201631 | 1093.52889121692 |
| L04 | 762.443769555783 | 762.391034124266 |
| L06 | 762.150428516940 | 762.095192669866 |
| revMGGA | 806.946325212460 | 806.891963420107 |
| revMGGAloc | 752.212751944900 | 752.159411114383 |
| TFLreg | 753.762398883279 | 753.710182689520 |
| LGAPGE | 764.383553575299 | 764.329409156053 |
| LGAP | 761.355651623230 | 761.304467514849 |
| MVT84F | 684.331367263398 | 684.246865137864 |
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.