Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{10}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 11641.4524785550 | 11641.4524785550 |
TsKS | 11641.4523930765 | 11641.4523930765 |
TF | 11061.7407937857 | 11059.2639531308 |
W | 4411.23003219408 | 4410.85494314690 |
GEA2 | 11551.8774640295 | 11549.3589468137 |
GEA4 | 11631.5540914355 | 11629.0224059107 |
TFW | 15472.9708259798 | 15470.1188962776 |
TF5W | 11943.9868002245 | 11941.4349417601 |
P82 | 11530.6079475654 | 11528.1357533347 |
DK87 | 11613.2957233238 | 11610.7882558974 |
LLP | 11638.7478009052 | 11636.2525427687 |
OL1 | 11627.3473497275 | 11624.8259330358 |
OL2 | 11629.8674216696 | 11627.3347954932 |
P92 | 11552.8245693696 | 11550.3059737663 |
T92 | 11550.9182674496 | 11548.4599329747 |
LC94 | 11636.1039117249 | 11633.6035925239 |
LP97 | 12575.7620352519 | 12572.9461892421 |
VJKS00 | 11556.8295949146 | 11554.3764896582 |
E00 | 11579.2150752977 | 11576.6798814090 |
TW02 | 11627.0589473230 | 11624.5562095810 |
PBE2 | 15985.5754451283 | 15982.8843887332 |
PBE4 | 12264.8905387348 | 12262.8857714513 |
MGGA | 11651.2376343696 | 11648.7061491505 |
GDS08 | 4513.67343396345 | 4513.25083068247 |
RDA | 10606.8813263786 | 10607.0128173583 |
APBEK | 11640.4430674179 | 11637.9412486015 |
revAPBEK | 11658.1809675125 | 11655.6705471239 |
VT84F | 14831.2665693846 | 14828.5423833307 |
L04 | 11622.1093413410 | 11619.5724822900 |
L06 | 11621.9208953475 | 11619.3878297543 |
revMGGA | 12051.2300951376 | 12048.7115732485 |
revMGGAloc | 11417.8633588542 | 11415.4483960768 |
TFLreg | 11504.3949235248 | 11501.9180828071 |
LGAPGE | 11657.9046759232 | 11655.3723559303 |
LGAP | 11636.8493878672 | 11634.3308287393 |
MVT84F | 9845.89704127896 | 9845.15322776205 |
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.