Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{6}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 16290.6484211490 | 16290.6484211490 |
TsKS | 16290.6487389509 | 16290.6487389509 |
TF | 15523.0336044071 | 15522.3621281539 |
W | 5874.36541501478 | 5874.09053081808 |
GEA2 | 16175.7408727421 | 16175.0388538004 |
GEA4 | 16280.7633085192 | 16280.0558330003 |
TFW | 21397.3990194219 | 21396.4526589720 |
TF5W | 16697.9066874101 | 16697.1802343176 |
P82 | 16149.4687371586 | 16148.8153783718 |
DK87 | 16256.6865028629 | 16256.0168310097 |
LLP | 16295.3280745865 | 16294.6438637198 |
OL1 | 16278.6261856992 | 16277.9232250263 |
OL2 | 16284.8594644020 | 16284.1534845530 |
P92 | 16176.9993841059 | 16176.2973053715 |
T92 | 16163.8745362337 | 16163.1988403965 |
LC94 | 16291.1515036155 | 16290.4633737324 |
LP97 | 17647.6723070487 | 17646.9089257935 |
VJKS00 | 16188.4668537966 | 16187.8212818414 |
E00 | 16210.9264938779 | 16210.2085765755 |
TW02 | 16277.8868554512 | 16277.1991385358 |
PBE2 | 22098.8320040807 | 22098.0273744364 |
PBE4 | 16804.5118662730 | 16804.0954088203 |
MGGA | 16307.8504476817 | 16307.1434634660 |
GDS08 | 5998.42960006816 | 5998.02987587143 |
RDA | 14628.3316856385 | 14628.7214221425 |
APBEK | 16295.9126724022 | 16295.2256907463 |
revAPBEK | 16318.8337462136 | 16318.1403556558 |
VT84F | 20481.8922782748 | 20481.0357168655 |
L04 | 16268.0409740763 | 16267.3257660399 |
L06 | 16267.9396670484 | 16267.2278720679 |
revMGGA | 16835.8192993383 | 16835.1172798066 |
revMGGAloc | 15985.4954623269 | 15984.8691612323 |
TFLreg | 16107.4194622869 | 16106.7474758764 |
LGAPGE | 16318.1327743363 | 16317.4208720172 |
LGAP | 16291.0746840267 | 16290.3762125691 |
MVT84F | 13747.7863741875 | 13747.4689890085 |
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.