Non-self-consistent kinetic energy

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

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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.