Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 6s^2 4f^{7}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 10423.5428674020 | 10423.5428674020 |
TsKS | 10423.5430230700 | 10423.5430230700 |
TF | 9902.17706101333 | 9895.53460961684 |
W | 4015.08785154373 | 4013.96663962938 |
GEA2 | 10348.2979334070 | 10341.5309029090 |
GEA4 | 10421.1055935794 | 10414.2943072752 |
TFW | 13917.2649125570 | 13909.5012492462 |
TF5W | 10705.1946313220 | 10698.3279375427 |
P82 | 10328.2503823069 | 10321.6771788584 |
DK87 | 10404.2973499832 | 10397.6036681584 |
LLP | 10426.3646080286 | 10419.6729442810 |
OL1 | 10416.4545716163 | 10409.6795470256 |
OL2 | 10418.1709741656 | 10411.3658502035 |
P92 | 10349.1605693593 | 10342.3933031429 |
T92 | 10349.4459342920 | 10342.8540882623 |
LC94 | 10424.1290383422 | 10417.4212105556 |
LP97 | 11257.4887327129 | 11249.9371285260 |
VJKS00 | 10351.1402241673 | 10344.5933829833 |
E00 | 10373.5180084844 | 10366.6940770541 |
TW02 | 10416.1750136476 | 10409.4636851654 |
PBE2 | 14378.7149004527 | 14371.5093696054 |
PBE4 | 11063.7292472158 | 11059.5249137310 |
MGGA | 10438.5611272614 | 10431.7505795482 |
GDS08 | 4110.87779661529 | 4109.59404357476 |
RDA | 9541.56538427607 | 9541.81002999430 |
APBEK | 10428.3027895425 | 10421.5948026746 |
revAPBEK | 10444.6359123127 | 10437.9002265908 |
VT84F | 13345.9504519105 | 13338.9186640669 |
L04 | 10412.5712873102 | 10405.7374123812 |
L06 | 10412.3446961086 | 10405.5270400028 |
revMGGA | 10803.7613639335 | 10796.9943170930 |
revMGGAloc | 10228.6547362375 | 10222.1972539890 |
TFLreg | 10305.6062743287 | 10298.9638159323 |
LGAPGE | 10444.5673555078 | 10437.7573383929 |
LGAP | 10425.1294276793 | 10418.3668028982 |
MVT84F | 8890.49298987511 | 8882.38291054485 |
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.