Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^2\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 848.405996466000 | 848.405996466000 |
TsKS | 848.406108058992 | 848.406108058992 |
TF | 790.194165331839 | 789.937090083486 |
W | 467.228015745903 | 467.142318529338 |
GEA2 | 842.108389303605 | 841.841792142301 |
GEA4 | 851.346675989271 | 851.073588494986 |
TFW | 1257.42218107774 | 1257.07940861282 |
TF5W | 883.639768481019 | 883.365553789354 |
P82 | 836.361920203357 | 836.125127763240 |
DK87 | 847.800435962213 | 847.568775300325 |
LLP | 848.119623552601 | 847.861687830229 |
OL1 | 848.718797597025 | 848.451751667083 |
OL2 | 847.776558565899 | 847.508354403977 |
P92 | 842.210081956441 | 841.943466361843 |
T92 | 845.648703631727 | 845.395276224267 |
LC94 | 848.389554393692 | 848.130164354380 |
LP97 | 898.348096390065 | 898.055835234366 |
VJKS00 | 836.758684893773 | 836.527610795146 |
E00 | 846.262169845818 | 845.983748127820 |
TW02 | 848.111891526714 | 847.855415014019 |
PBE2 | 1293.62097256145 | 1293.37246855946 |
PBE4 | 1055.73661172610 | 1055.78420177704 |
MGGA | 852.143962411756 | 851.871520096295 |
GDS08 | 490.489699927442 | 490.361956094976 |
RDA | 836.568987492178 | 836.450111352018 |
APBEK | 849.344270213747 | 849.088259129164 |
revAPBEK | 851.861182481512 | 851.602547396537 |
VT84F | 1214.92931072312 | 1214.65541663590 |
L04 | 850.683747880922 | 850.410923449037 |
L06 | 850.388066305764 | 850.111799941667 |
revMGGA | 899.484626972210 | 899.215525009797 |
revMGGAloc | 838.897397149108 | 838.640856115465 |
TFLreg | 840.965010728916 | 840.704358023222 |
LGAPGE | 852.902979362005 | 852.631383301967 |
LGAP | 849.637551641314 | 849.376219804161 |
MVT84F | 762.123548641208 | 761.927822948846 |
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.