Density | Hartree-Fock |
Basis | Slater-type functions |
Integration grid | Double exponential |
Fractional occupation | Yes |
Units | Hartree atomic units |
Configuration
\(1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^{10} 4p^6 5s^2 4d^{10} 5p^6 4f^{14} 6s^2 5d^{7}\)
Kinetic Energy
Functional | Spin-polarized | Spin-unpolarized |
---|---|---|
ref | 16806.1129831940 | 16806.1129831940 |
TsKS | 16806.1136958237 | 16806.1136958237 |
TF | 16018.3155372145 | 16017.9122213041 |
W | 6032.67772895035 | 6032.52857295154 |
GEA2 | 16688.6130626535 | 16688.1931738543 |
GEA4 | 16796.3785661708 | 16795.9564592312 |
TFW | 22050.9932661649 | 22050.4407942556 |
TF5W | 17224.8510830046 | 17224.4179358944 |
P82 | 16661.8181976605 | 16661.4200145664 |
DK87 | 16771.6649723396 | 16771.2561155082 |
LLP | 16811.7809452779 | 16811.3696681792 |
OL1 | 16794.4986642525 | 16794.0782263484 |
OL2 | 16801.1826648553 | 16800.7604381039 |
P92 | 16689.9052252687 | 16689.4853040739 |
T92 | 16675.3738728274 | 16674.9675130219 |
LC94 | 16807.4324887798 | 16807.0192297309 |
LP97 | 18210.7435128796 | 18210.2849950921 |
VJKS00 | 16702.2379652955 | 16701.8441796489 |
E00 | 16724.6361121041 | 16724.2090550903 |
TW02 | 16793.6955566510 | 16793.2819275156 |
PBE2 | 22773.0330495674 | 22772.5440092170 |
PBE4 | 17303.1732701558 | 17302.7873827014 |
MGGA | 16824.1964371996 | 16823.7743485616 |
GDS08 | 6158.81332283403 | 6158.60046455633 |
RDA | 15069.3666326953 | 15069.4755378755 |
APBEK | 16812.2254803999 | 16811.8121607747 |
revAPBEK | 16835.7009317308 | 16835.2844160989 |
VT84F | 21104.9739711525 | 21104.4460630418 |
L04 | 16783.3001945961 | 16782.8747632417 |
L06 | 16783.2096747835 | 16782.7860304565 |
revMGGA | 17365.9794836325 | 17365.5595948290 |
revMGGAloc | 16492.0440991263 | 16491.6653938886 |
TFLreg | 16617.0474162031 | 16616.6441002926 |
LGAPGE | 16834.9602331278 | 16834.5353958048 |
LGAP | 16807.2620314794 | 16806.8431897158 |
MVT84F | 14119.6127146375 | 14119.5138593719 |
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.