Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{5}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 9655.09879353000 | 9655.09879353000 |
TsKS | 9655.09911402615 | 9655.09911402615 |
TF | 9166.03300824525 | 9163.05207650467 |
W | 3760.28440925163 | 3759.74612831467 |
GEA2 | 9583.84238705099 | 9580.80164631742 |
GEA4 | 9652.19717254450 | 9649.13379595057 |
TFW | 12926.3174174968 | 12922.7982048193 |
TF5W | 9918.08989009557 | 9915.00130216761 |
P82 | 9564.74726312686 | 9561.81651619009 |
DK87 | 9636.40569198629 | 9633.41231618872 |
LLP | 9656.37804718020 | 9653.37524736083 |
OL1 | 9647.34084919514 | 9644.29644925065 |
OL2 | 9648.56443267947 | 9645.50650782573 |
P92 | 9584.65065138214 | 9581.60979711330 |
T92 | 9586.30430365487 | 9583.34661321327 |
LC94 | 9654.38285741618 | 9651.37199127274 |
LP97 | 10420.5885915997 | 10417.1996595218 |
VJKS00 | 9585.58302097261 | 9582.65538305605 |
E00 | 9607.64546485027 | 9604.57529771747 |
TW02 | 9647.10678520016 | 9644.09534654330 |
PBE2 | 13355.6541373010 | 13352.4260554605 |
PBE4 | 10297.7250654226 | 10296.2180060386 |
MGGA | 9668.53238464146 | 9665.46959658885 |
GDS08 | 3851.55495932875 | 3850.92774566497 |
RDA | 8864.89986955298 | 8865.04082440823 |
APBEK | 9658.43449772523 | 9655.42484217498 |
revAPBEK | 9673.83635878479 | 9670.81280734418 |
VT84F | 12399.7166253918 | 12396.6542184070 |
L04 | 9644.22689467780 | 9641.15047286882 |
L06 | 9643.98992535622 | 9640.92279127322 |
revMGGA | 10011.1652221018 | 10008.1244668058 |
revMGGAloc | 9473.62931638006 | 9470.73716181430 |
TFLreg | 9543.12757230632 | 9540.14664032073 |
LGAPGE | 9673.84300629912 | 9670.78108944653 |
LGAP | 9655.49091737755 | 9652.45362494571 |
MVT84F | 8250.25258941820 | 8245.25473615629 |
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.