Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^8\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 1506.87090719500 | 1506.87090719500 |
TsKS | 1506.87077964488 | 1506.87077964488 |
TF | 1408.53301041607 | 1408.00212684575 |
W | 763.771051862993 | 763.661889086797 |
GEA2 | 1493.39646062307 | 1492.85344785539 |
GEA4 | 1508.09929146305 | 1507.55183081859 |
TFW | 2172.30406227906 | 2171.66401593255 |
TF5W | 1561.28722078867 | 1560.73450466311 |
P82 | 1486.28162533221 | 1485.77524174268 |
DK87 | 1503.70868716355 | 1503.18933891106 |
LLP | 1504.63656248604 | 1504.10249903969 |
OL1 | 1504.68922000420 | 1504.14539066045 |
OL2 | 1503.46786904746 | 1502.92161840090 |
P92 | 1493.56226393524 | 1493.01922821634 |
T92 | 1498.57729018715 | 1498.05195651270 |
LC94 | 1504.83189114498 | 1504.29598325927 |
LP97 | 1601.31902274736 | 1600.71547710538 |
VJKS00 | 1487.54606821359 | 1487.03284824191 |
E00 | 1499.53305166168 | 1498.98175702577 |
TW02 | 1504.18043731509 | 1503.64567560152 |
PBE2 | 2240.40756949569 | 2239.84719176161 |
PBE4 | 1814.60622980900 | 1814.53348581385 |
MGGA | 1509.99488913608 | 1509.44761527440 |
GDS08 | 797.998404920500 | 797.864503540095 |
RDA | 1468.04579852497 | 1467.99341395042 |
APBEK | 1506.28278889536 | 1505.74851301231 |
revAPBEK | 1510.09598832797 | 1509.55850879159 |
VT84F | 2098.92576597304 | 2098.43568931255 |
L04 | 1506.76208008814 | 1506.20959643988 |
L06 | 1506.45941631613 | 1505.90988067921 |
revMGGA | 1585.60587183228 | 1585.06285900340 |
revMGGAloc | 1484.14904846220 | 1483.63609871895 |
TFLreg | 1490.16053872808 | 1489.62953438976 |
LGAPGE | 1511.10695043920 | 1510.55893332421 |
LGAP | 1506.31515882704 | 1505.77421255215 |
MVT84F | 1330.82494994742 | 1330.75922862143 |
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.